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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:48:18 UTC

Update Date

2022-03-07 02:56:32 UTC

HMDB ID

HMDB0040270

Secondary Accession Numbers

HMDB40270

Metabolite Identification

Common Name

Diethylhexyl adipate

Description

Diethylhexyl adipate, also known as dioctyl adipate or BEHA, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Diethylhexyl adipate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241205482D          

 26 25  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0040270
     RDKit          3D
Diethylhexyl adipate
 68 67  0  0  0  0  0  0  0  0999 V2000
    7.4802    3.1460   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3603    1.6607   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6335    1.0383    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4393   -0.4548    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490   -0.7914   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4685   -2.2638   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493   -2.9336    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.1320   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -0.5727    0.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891   -0.1245    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627    0.6731   -0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -0.5685    1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918   -1.6048    1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -1.1286    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874    0.0679    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703    0.4544   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933   -0.2451   -1.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104    1.5015    0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824    2.0482   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4283    1.3358   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9131    1.3250    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9964    2.7837    1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544   -0.0490   -1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5619   -0.8412   -1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5427   -1.1836   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0124   -1.9683    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492    3.6054   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5546    3.2946    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5053    3.6215   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8366    1.4837   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3860    1.2823   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029    1.5742    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106    1.1556    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247   -0.8397    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4530   -0.8877    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842   -0.4381   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4530   -2.7784   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985   -2.4980   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922   -4.0258    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -2.8757    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015   -2.4822    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710   -0.5218   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354    0.9516   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921    0.3070    2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103   -1.0314    2.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098   -2.0372    2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -2.4587    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765   -1.9793    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -0.8422   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340    0.9168    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977   -0.1432    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695    2.2153   -1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3029    3.0811   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0735    2.0084   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1749    0.8361    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8769    0.8364    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0770    3.1388    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8097    2.8938    1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303    3.4203    0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280   -0.0661   -2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106   -0.6689   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1402   -0.4463   -2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1849   -1.8431   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3124   -0.4417   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2215   -1.9871   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9423   -2.1743    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5085   -2.9321    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1441   -1.3967    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
M  END


  Mrv0541 02241205482D          

 26 25  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040270

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3

> <INCHI_KEY>
SAOKZLXYCUGLFA-UHFFFAOYSA-N

> <FORMULA>
C22H42O4

> <MOLECULAR_WEIGHT>
370.5665

> <EXACT_MASS>
370.308309832

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
46.4796878823292

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6-bis(2-ethylhexyl) hexanedioate

> <ALOGPS_LOGP>
7.18

> <JCHEM_LOGP>
6.827598146666666

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.732307413654484

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
106.5736

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
BEHA

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040270
     RDKit          3D
Diethylhexyl adipate
 68 67  0  0  0  0  0  0  0  0999 V2000
    7.4802    3.1460   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3603    1.6607   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6335    1.0383    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4393   -0.4548    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490   -0.7914   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4685   -2.2638   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493   -2.9336    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.1320   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -0.5727    0.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891   -0.1245    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627    0.6731   -0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -0.5685    1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918   -1.6048    1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -1.1286    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874    0.0679    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703    0.4544   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933   -0.2451   -1.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104    1.5015    0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824    2.0482   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4283    1.3358   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9131    1.3250    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9964    2.7837    1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544   -0.0490   -1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5619   -0.8412   -1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5427   -1.1836   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0124   -1.9683    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492    3.6054   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5546    3.2946    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5053    3.6215   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8366    1.4837   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3860    1.2823   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029    1.5742    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106    1.1556    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247   -0.8397    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4530   -0.8877    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842   -0.4381   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4530   -2.7784   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985   -2.4980   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922   -4.0258    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -2.8757    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015   -2.4822    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710   -0.5218   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354    0.9516   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921    0.3070    2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103   -1.0314    2.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098   -2.0372    2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -2.4587    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765   -1.9793    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -0.8422   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340    0.9168    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977   -0.1432    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695    2.2153   -1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3029    3.0811   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0735    2.0084   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1749    0.8361    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8769    0.8364    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0770    3.1388    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8097    2.8938    1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303    3.4203    0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280   -0.0661   -2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106   -0.6689   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1402   -0.4463   -2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1849   -1.8431   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3124   -0.4417   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2215   -1.9871   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9423   -2.1743    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5085   -2.9321    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1441   -1.3967    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      15.813  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.147   9.129   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.481   8.359   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      23.815  10.669   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      25.148  12.979   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      31.817   9.129   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      33.151  11.439   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.818  12.979   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.152  13.749   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0040270
HETATM    1  C1  UNL     1       7.480   3.146  -0.173  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.360   1.661  -0.479  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.634   1.038   0.682  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.439  -0.455   0.518  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.649  -0.791  -0.697  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.469  -2.264  -0.846  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.749  -2.934   0.281  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.287  -0.132  -0.718  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.574  -0.573   0.422  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.289  -0.125   0.653  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.763   0.673  -0.156  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.520  -0.568   1.839  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.492  -1.605   1.497  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.517  -1.129   0.505  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.287   0.068   0.975  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.270   0.454  -0.095  1.00  0.00           C  
HETATM   17  O3  UNL     1      -2.293  -0.245  -1.130  1.00  0.00           O  
HETATM   18  O4  UNL     1      -3.110   1.502   0.010  1.00  0.00           O  
HETATM   19  C15 UNL     1      -4.082   2.048  -0.758  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.428   1.336  -0.877  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.913   1.325   0.601  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.996   2.784   1.049  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.354  -0.049  -1.356  1.00  0.00           C  
HETATM   24  C20 UNL     1      -6.562  -0.841  -1.622  1.00  0.00           C  
HETATM   25  C21 UNL     1      -7.543  -1.184  -0.589  1.00  0.00           C  
HETATM   26  C22 UNL     1      -7.012  -1.968   0.591  1.00  0.00           C  
HETATM   27  H1  UNL     1       8.349   3.605  -0.648  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.555   3.295   0.942  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.505   3.621  -0.473  1.00  0.00           H  
HETATM   30  H4  UNL     1       6.837   1.484  -1.434  1.00  0.00           H  
HETATM   31  H5  UNL     1       8.386   1.282  -0.595  1.00  0.00           H  
HETATM   32  H6  UNL     1       5.703   1.574   0.940  1.00  0.00           H  
HETATM   33  H7  UNL     1       7.311   1.156   1.577  1.00  0.00           H  
HETATM   34  H8  UNL     1       6.025  -0.840   1.445  1.00  0.00           H  
HETATM   35  H9  UNL     1       7.453  -0.888   0.400  1.00  0.00           H  
HETATM   36  H10 UNL     1       6.184  -0.438  -1.607  1.00  0.00           H  
HETATM   37  H11 UNL     1       6.453  -2.778  -0.985  1.00  0.00           H  
HETATM   38  H12 UNL     1       4.899  -2.498  -1.792  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.992  -4.026   0.264  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.659  -2.876   0.055  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.902  -2.482   1.259  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.771  -0.522  -1.639  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.335   0.952  -0.818  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.992   0.307   2.284  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.210  -1.031   2.606  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.010  -2.037   2.382  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.046  -2.459   1.008  1.00  0.00           H  
HETATM   48  H22 UNL     1      -1.177  -1.979   0.232  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.004  -0.842  -0.432  1.00  0.00           H  
HETATM   50  H24 UNL     1      -0.634   0.917   1.228  1.00  0.00           H  
HETATM   51  H25 UNL     1      -1.898  -0.143   1.883  1.00  0.00           H  
HETATM   52  H26 UNL     1      -3.770   2.215  -1.836  1.00  0.00           H  
HETATM   53  H27 UNL     1      -4.303   3.081  -0.336  1.00  0.00           H  
HETATM   54  H28 UNL     1      -6.073   2.008  -1.448  1.00  0.00           H  
HETATM   55  H29 UNL     1      -5.175   0.836   1.256  1.00  0.00           H  
HETATM   56  H30 UNL     1      -6.877   0.836   0.727  1.00  0.00           H  
HETATM   57  H31 UNL     1      -5.077   3.139   1.533  1.00  0.00           H  
HETATM   58  H32 UNL     1      -6.810   2.894   1.799  1.00  0.00           H  
HETATM   59  H33 UNL     1      -6.230   3.420   0.178  1.00  0.00           H  
HETATM   60  H34 UNL     1      -4.728  -0.066  -2.286  1.00  0.00           H  
HETATM   61  H35 UNL     1      -4.711  -0.669  -0.607  1.00  0.00           H  
HETATM   62  H36 UNL     1      -7.140  -0.446  -2.510  1.00  0.00           H  
HETATM   63  H37 UNL     1      -6.185  -1.843  -2.041  1.00  0.00           H  
HETATM   64  H38 UNL     1      -8.312  -0.442  -0.324  1.00  0.00           H  
HETATM   65  H39 UNL     1      -8.221  -1.987  -1.113  1.00  0.00           H  
HETATM   66  H40 UNL     1      -5.942  -2.174   0.406  1.00  0.00           H  
HETATM   67  H41 UNL     1      -7.508  -2.932   0.759  1.00  0.00           H  
HETATM   68  H42 UNL     1      -7.144  -1.397   1.555  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6    8   36
CONECT    6    7   37   38
CONECT    7   39   40   41
CONECT    8    9   42   43
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   52   53
CONECT   20   21   23   54
CONECT   21   22   55   56
CONECT   22   57   58   59
CONECT   23   24   60   61
CONECT   24   25   62   63
CONECT   25   26   64   65
CONECT   26   66   67   68
END

HMDB0040270
     RDKit          3D
Diethylhexyl adipate
 68 67  0  0  0  0  0  0  0  0999 V2000
    7.4802    3.1460   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3603    1.6607   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6335    1.0383    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4393   -0.4548    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490   -0.7914   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4685   -2.2638   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493   -2.9336    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.1320   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -0.5727    0.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891   -0.1245    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627    0.6731   -0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -0.5685    1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918   -1.6048    1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -1.1286    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874    0.0679    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703    0.4544   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933   -0.2451   -1.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104    1.5015    0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824    2.0482   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4283    1.3358   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9131    1.3250    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9964    2.7837    1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544   -0.0490   -1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5619   -0.8412   -1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5427   -1.1836   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0124   -1.9683    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492    3.6054   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5546    3.2946    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5053    3.6215   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8366    1.4837   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3860    1.2823   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029    1.5742    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106    1.1556    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247   -0.8397    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4530   -0.8877    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842   -0.4381   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4530   -2.7784   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985   -2.4980   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922   -4.0258    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -2.8757    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015   -2.4822    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710   -0.5218   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354    0.9516   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921    0.3070    2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103   -1.0314    2.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098   -2.0372    2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -2.4587    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765   -1.9793    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -0.8422   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340    0.9168    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977   -0.1432    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695    2.2153   -1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3029    3.0811   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0735    2.0084   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1749    0.8361    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8769    0.8364    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0770    3.1388    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8097    2.8938    1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303    3.4203    0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280   -0.0661   -2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106   -0.6689   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1402   -0.4463   -2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1849   -1.8431   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3124   -0.4417   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2215   -1.9871   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9423   -2.1743    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5085   -2.9321    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1441   -1.3967    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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 26 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Adipic acid bis(2-ethylhexyl) ester	ChEBI
BEHA	ChEBI
Bis(2-ethylhexyl) hexanedioate	ChEBI
DEHA	ChEBI
Di(2-ethylhexyl) adipate	ChEBI
Dioctyl adipate	ChEBI
Adipate bis(2-ethylhexyl) ester	Generator
Bis(2-ethylhexyl) hexanedioic acid	Generator
Di(2-ethylhexyl) adipic acid	Generator
Dioctyl adipic acid	Generator
Diethylhexyl adipic acid	Generator
Adimoll do	HMDB
Adipic acid bis (2-ethylhexyl) ester	HMDB
Adipic acid di(2-ethylhexyl) ester	HMDB
Adipic acid di[2-ethylhexyl]ester	HMDB
Adipic acid, bis(2-ethylhexyl) ester	HMDB
Adipol 2EH	HMDB
ado (Lubricating oil)	HMDB
Arlamol doa	HMDB
Bis(2-ethylhexyl) adipate	HMDB
Bis(2-ethylhexyl) hexanedio ate	HMDB
Bis(2-ethylhexyl)hexanedioate	HMDB
Bis-(2-ethylhexyl)ester kyseliny adipove	HMDB
Bisoflex doa	HMDB
Crodamol doa	HMDB
Di(2-ethylhexyl)adipate	HMDB
Di-(2-ethylhexyl) adipate	HMDB
Di-2-ethylhexyl adipate	HMDB
DOA	HMDB
Doa plasticizer	HMDB
Effemoll doa	HMDB
Effomoll da	HMDB
Effomoll doa	HMDB
Ergoplast addo	HMDB
Flexol a 26	HMDB
Flexol a26	HMDB
Flexol plasticizer 10-a	HMDB
Flexol plasticizer a-26	HMDB
Good-rite GP-223	HMDB
Hatcol 2908	HMDB
Hexadioic acid, dioctyl ester	HMDB
Hexanedioc acid, dioctyl ester	HMDB
Hexanedioic acid bis(2-ethylhexyl) ester	HMDB
Hexanedioic acid, 1,6-bis(2-ethylhexyl) ester	HMDB
Hexanedioic acid, bis(2-ethylhexyl) ester	HMDB
Hexanedioic acid, dioctyl ester	HMDB
I-2-ethylhexyl adipate	HMDB
Jayflex doa	HMDB
Jayflex doa 2	HMDB
Keme ster 5652	HMDB
Kemester 5652	HMDB
Kodaflex doa	HMDB
Lankroflex doa	HMDB
Merrol doa	HMDB
Mollan S	HMDB
Monoplex doa	HMDB
monsanto Doa	HMDB
Morflex 310	HMDB
Octyl adipate	HMDB
Plasthall doa	HMDB
Plastomoll doa	HMDB
Polycizer 332	HMDB
Polycizer doa	HMDB
Reomol doa	HMDB
Rucoflex plasticizer doa	HMDB
Sansocizer doa	HMDB
Sicol 250	HMDB
Staflex doa	HMDB
Truflex doa	HMDB
Uniflex doa	HMDB
Vestinol oa	HMDB
Vistone a 10	HMDB
Wickenol 158	HMDB
WITAMOL 320	HMDB
Witcizer 412	HMDB
Adipic acid, dioctyl ester	MeSH, HMDB
Diethylhexyladipate	MeSH, HMDB
DEHA compound	MeSH, HMDB
Di-2-ethyl-hexyl adipate	MeSH, HMDB
Diethylhexyl adipate	ChEBI
Bis(2-ethylhexyl) adipic acid	Generator

Chemical Formula

C₂₂H₄₂O₄

Average Molecular Weight

370.5665

Monoisotopic Molecular Weight

370.308309832

IUPAC Name

1,6-bis(2-ethylhexyl) hexanedioate

Traditional Name

BEHA

CAS Registry Number

103-23-1

SMILES

CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC

InChI Identifier

InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3

InChI Key

SAOKZLXYCUGLFA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

diester (CHEBI:34675 )
carboxylic ester (CHEBI:34675 )
Phthalates (C14240 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0040270)
Cell membrane (HMDB: HMDB0040270)

Biofluid or Excreta

Urine (HMDB: HMDB0040270)

Cellular substructure

Extracellular (HMDB: HMDB0040270)
Membrane (HMDB: HMDB0040270)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040270)

Source

Endogenous

Endogenous (HMDB: HMDB0040270)

Animal

Animal (HMDB: HMDB0040270)

Exogenous

Food

Food (HMDB: HMDB0040270)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040270)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040270)

Cellular process

Cell signaling (HMDB: HMDB0040270)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040270)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040270)

Nutrient

Nutrient (HMDB: HMDB0040270)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040270)

Emulsifier (HMDB: HMDB0040270)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-67.8 °C	Not Available
Boiling Point	416.00 to 418.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.00078 mg/mL at 22 °C	Not Available
LogP	7.771 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00017 g/L	ALOGPS
logP	7.18	ALOGPS
logP	6.83	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	106.57 m³·mol⁻¹	ChemAxon
Polarizability	46.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	190.866	31661259
DarkChem	[M-H]-	189.392	31661259
DeepCCS	[M+H]+	190.212	30932474
DeepCCS	[M-H]-	187.854	30932474
DeepCCS	[M-2H]-	220.739	30932474
DeepCCS	[M+Na]+	196.305	30932474
AllCCS	[M+H]+	205.3	32859911
AllCCS	[M+H-H2O]+	203.3	32859911
AllCCS	[M+NH4]+	207.1	32859911
AllCCS	[M+Na]+	207.6	32859911
AllCCS	[M-H]-	189.9	32859911
AllCCS	[M+Na-2H]-	191.8	32859911
AllCCS	[M+HCOO]-	194.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diethylhexyl adipate	CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC	2946.9	Standard polar	33892256
Diethylhexyl adipate	CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC	2251.4	Standard non polar	33892256
Diethylhexyl adipate	CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC	2385.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Diethylhexyl adipate CI-B (Non-derivatized)	splash10-00fr-1945000000-cc312ed1f7d3b6214b1c	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Diethylhexyl adipate EI-B (Non-derivatized)	splash10-0adi-8920000000-303185c662d6b7d184b4	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Diethylhexyl adipate EI-B (Non-derivatized)	splash10-06vl-9700000000-a1893b9ef5a3a647a25a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Diethylhexyl adipate CI-B (Non-derivatized)	splash10-00fr-1945000000-cc312ed1f7d3b6214b1c	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Diethylhexyl adipate EI-B (Non-derivatized)	splash10-0adi-8920000000-303185c662d6b7d184b4	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Diethylhexyl adipate EI-B (Non-derivatized)	splash10-06vl-9700000000-a1893b9ef5a3a647a25a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diethylhexyl adipate GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fs-9642000000-40c38cf97ee1f1a1b5d9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diethylhexyl adipate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylhexyl adipate 10V, Positive-QTOF	splash10-03k9-1928000000-198268d917169e5480d2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylhexyl adipate 20V, Positive-QTOF	splash10-03di-5921000000-369f893d83bfd0827a56	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylhexyl adipate 40V, Positive-QTOF	splash10-03dl-9500000000-e726642ac9b032e22361	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylhexyl adipate 10V, Negative-QTOF	splash10-014r-0469000000-072847ae331b4873e960	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylhexyl adipate 20V, Negative-QTOF	splash10-07g0-1963000000-e82858fd73c3ac193552	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylhexyl adipate 40V, Negative-QTOF	splash10-002b-9820000000-a4fc6f575c076a3ca88e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylhexyl adipate 10V, Negative-QTOF	splash10-014i-0029000000-62bd060401fb712372a8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylhexyl adipate 20V, Negative-QTOF	splash10-066s-6769000000-717ac06f4e40b10a44a9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylhexyl adipate 40V, Negative-QTOF	splash10-0002-0900000000-6010a8d5445feae47f47	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylhexyl adipate 10V, Positive-QTOF	splash10-00di-2429000000-50d7967c076d187a6799	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylhexyl adipate 20V, Positive-QTOF	splash10-052b-2921000000-1b9a96fa3b0e4e255620	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylhexyl adipate 40V, Positive-QTOF	splash10-0bt9-9400000000-e93a0cc4b67e9d932196	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019988

KNApSAcK ID

Not Available

Chemspider ID

7358

KEGG Compound ID

C14240

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bis(2-ethylhexyl)_adipate

METLIN ID

Not Available

PubChem Compound

7641

PDB ID

Not Available

ChEBI ID

34675

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1223671

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Diethylhexyl adipate (HMDB0040270)

MOL for HMDB0040270 (Diethylhexyl adipate)

3D MOL for HMDB0040270 (Diethylhexyl adipate)

3D SDF for HMDB0040270 (Diethylhexyl adipate)

3D-SDF for HMDB0040270 (Diethylhexyl adipate)

PDB for HMDB0040270 (Diethylhexyl adipate)

3D PDB for HMDB0040270 (Diethylhexyl adipate)

SMILES for HMDB0040270 (Diethylhexyl adipate)

INCHI for HMDB0040270 (Diethylhexyl adipate)

Structure for HMDB0040270 (Diethylhexyl adipate)

3D Structure for HMDB0040270 (Diethylhexyl adipate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra