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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:55:38 UTC

Update Date

2022-03-07 02:53:59 UTC

HMDB ID

HMDB0034131

Secondary Accession Numbers

HMDB34131

Metabolite Identification

Common Name

Nonyl octanoate

Description

Nonyl octanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Nonyl octanoate.

Structure

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

HMDB0034131
     RDKit          3D
Nonyl octanoate
 53 52  0  0  0  0  0  0  0  0999 V2000
   -6.9853    1.3175    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5299   -0.1394    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646   -0.2897   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931   -1.6675   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4401   -2.1962   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783   -1.6509    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372   -0.2200    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169    0.0968    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -0.2387   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    0.0677   -0.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479    1.2882   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891    2.2615   -0.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472    1.3997   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628    1.5146    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299    1.6348    1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390    0.4305    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    0.5131    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4121   -0.7405    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1301   -0.8665   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2717    1.6355   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8196    1.4330    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1690    1.9826    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3602   -0.8326    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7193   -0.3145    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7347   -0.1701   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2138    0.5592   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2921   -2.3966   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0514   -1.8382   -2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8722   -2.1486    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878   -3.3429   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351   -2.2940    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703   -1.8289   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922    0.1736    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912    0.4007   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994    1.1768    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968   -0.4901    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -1.3451   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    0.3016   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291    2.3172   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830    0.5371   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040    2.3736    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357    0.6082    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020    1.6616    2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727    2.5744    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900   -0.4824    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887    0.3198   -0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0911    1.4138    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9144    0.5567    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5113   -0.6462    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0496   -1.6421    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7656   -1.7290   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824    0.0687   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594   -1.1077   -1.3129 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
M  END


  Mrv0541 05061307362D          

 19 18  0  0  0  0            999 V2000
   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034131

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCOC(=O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O2/c1-3-5-7-9-10-12-14-16-19-17(18)15-13-11-8-6-4-2/h3-16H2,1-2H3

> <INCHI_KEY>
HSGQXSBXGSRINJ-UHFFFAOYSA-N

> <FORMULA>
C17H34O2

> <MOLECULAR_WEIGHT>
270.4507

> <EXACT_MASS>
270.255880332

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
36.22614142180369

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonyl octanoate

> <ALOGPS_LOGP>
6.92

> <JCHEM_LOGP>
6.3926698533333335

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727874423976

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
81.92329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonyl octanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034131
     RDKit          3D
Nonyl octanoate
 53 52  0  0  0  0  0  0  0  0999 V2000
   -6.9853    1.3175    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5299   -0.1394    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646   -0.2897   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931   -1.6675   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4401   -2.1962   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783   -1.6509    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372   -0.2200    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169    0.0968    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -0.2387   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    0.0677   -0.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479    1.2882   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891    2.2615   -0.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472    1.3997   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628    1.5146    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299    1.6348    1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390    0.4305    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    0.5131    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4121   -0.7405    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1301   -0.8665   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2717    1.6355   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8196    1.4330    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1690    1.9826    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3602   -0.8326    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7193   -0.3145    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7347   -0.1701   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2138    0.5592   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2921   -2.3966   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0514   -1.8382   -2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8722   -2.1486    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878   -3.3429   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351   -2.2940    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703   -1.8289   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922    0.1736    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912    0.4007   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994    1.1768    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968   -0.4901    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -1.3451   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    0.3016   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291    2.3172   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830    0.5371   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040    2.3736    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357    0.6082    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020    1.6616    2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727    2.5744    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900   -0.4824    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887    0.3198   -0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0911    1.4138    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9144    0.5567    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5113   -0.6462    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0496   -1.6421    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7656   -1.7290   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824    0.0687   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594   -1.1077   -1.3129 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -10.367  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.305  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.972  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.638  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.304  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.971  -4.565   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.637  -5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.969  -6.875   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.636  -4.565   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   11                                                       
CONECT    9    7   10                                                       
CONECT   10    9   12                                                       
CONECT   11    8   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   19                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0034131
HETATM    1  C1  UNL     1      -6.985   1.318   0.576  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.530  -0.139   0.537  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.865  -0.290  -0.849  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.393  -1.667  -0.982  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.440  -2.196  -0.022  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.078  -1.651   0.023  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.937  -0.220   0.331  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.417   0.097   0.482  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.776  -0.239  -0.834  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.605   0.068  -0.728  1.00  0.00           O  
HETATM   11  C10 UNL     1       1.148   1.288  -0.465  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.389   2.262  -0.292  1.00  0.00           O  
HETATM   13  C11 UNL     1       2.647   1.400  -0.397  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.063   1.515   1.046  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.530   1.635   1.269  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.239   0.430   0.732  1.00  0.00           C  
HETATM   17  C15 UNL     1       6.741   0.513   0.943  1.00  0.00           C  
HETATM   18  C16 UNL     1       7.412  -0.741   0.384  1.00  0.00           C  
HETATM   19  C17 UNL     1       7.130  -0.866  -1.094  1.00  0.00           C  
HETATM   20  H1  UNL     1      -7.272   1.636  -0.433  1.00  0.00           H  
HETATM   21  H2  UNL     1      -7.820   1.433   1.284  1.00  0.00           H  
HETATM   22  H3  UNL     1      -6.169   1.983   0.912  1.00  0.00           H  
HETATM   23  H4  UNL     1      -7.360  -0.833   0.669  1.00  0.00           H  
HETATM   24  H5  UNL     1      -5.719  -0.315   1.269  1.00  0.00           H  
HETATM   25  H6  UNL     1      -6.735  -0.170  -1.617  1.00  0.00           H  
HETATM   26  H7  UNL     1      -5.214   0.559  -0.971  1.00  0.00           H  
HETATM   27  H8  UNL     1      -6.292  -2.397  -0.965  1.00  0.00           H  
HETATM   28  H9  UNL     1      -5.051  -1.838  -2.069  1.00  0.00           H  
HETATM   29  H10 UNL     1      -4.872  -2.149   1.048  1.00  0.00           H  
HETATM   30  H11 UNL     1      -4.288  -3.343  -0.178  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.435  -2.294   0.703  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.670  -1.829  -1.050  1.00  0.00           H  
HETATM   33  H14 UNL     1      -3.392   0.174   1.227  1.00  0.00           H  
HETATM   34  H15 UNL     1      -3.191   0.401  -0.573  1.00  0.00           H  
HETATM   35  H16 UNL     1      -1.399   1.177   0.711  1.00  0.00           H  
HETATM   36  H17 UNL     1      -0.997  -0.490   1.298  1.00  0.00           H  
HETATM   37  H18 UNL     1      -0.794  -1.345  -1.020  1.00  0.00           H  
HETATM   38  H19 UNL     1      -1.190   0.302  -1.683  1.00  0.00           H  
HETATM   39  H20 UNL     1       2.929   2.317  -0.982  1.00  0.00           H  
HETATM   40  H21 UNL     1       3.083   0.537  -0.913  1.00  0.00           H  
HETATM   41  H22 UNL     1       2.504   2.374   1.488  1.00  0.00           H  
HETATM   42  H23 UNL     1       2.636   0.608   1.560  1.00  0.00           H  
HETATM   43  H24 UNL     1       4.702   1.662   2.376  1.00  0.00           H  
HETATM   44  H25 UNL     1       4.873   2.574   0.786  1.00  0.00           H  
HETATM   45  H26 UNL     1       4.890  -0.482   1.256  1.00  0.00           H  
HETATM   46  H27 UNL     1       4.989   0.320  -0.339  1.00  0.00           H  
HETATM   47  H28 UNL     1       7.091   1.414   0.428  1.00  0.00           H  
HETATM   48  H29 UNL     1       6.914   0.557   2.035  1.00  0.00           H  
HETATM   49  H30 UNL     1       8.511  -0.646   0.493  1.00  0.00           H  
HETATM   50  H31 UNL     1       7.050  -1.642   0.899  1.00  0.00           H  
HETATM   51  H32 UNL     1       7.766  -1.729  -1.450  1.00  0.00           H  
HETATM   52  H33 UNL     1       7.382   0.069  -1.627  1.00  0.00           H  
HETATM   53  H34 UNL     1       6.059  -1.108  -1.313  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   39   40
CONECT   14   15   41   42
CONECT   15   16   43   44
CONECT   16   17   45   46
CONECT   17   18   47   48
CONECT   18   19   49   50
CONECT   19   51   52   53
END

HMDB0034131
     RDKit          3D
Nonyl octanoate
 53 52  0  0  0  0  0  0  0  0999 V2000
   -6.9853    1.3175    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5299   -0.1394    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646   -0.2897   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931   -1.6675   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4401   -2.1962   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783   -1.6509    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372   -0.2200    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169    0.0968    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -0.2387   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    0.0677   -0.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479    1.2882   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891    2.2615   -0.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472    1.3997   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628    1.5146    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299    1.6348    1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390    0.4305    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    0.5131    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4121   -0.7405    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1301   -0.8665   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2717    1.6355   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8196    1.4330    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1690    1.9826    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3602   -0.8326    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7193   -0.3145    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7347   -0.1701   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2138    0.5592   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2921   -2.3966   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0514   -1.8382   -2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8722   -2.1486    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878   -3.3429   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351   -2.2940    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703   -1.8289   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922    0.1736    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912    0.4007   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994    1.1768    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968   -0.4901    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -1.3451   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    0.3016   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291    2.3172   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830    0.5371   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040    2.3736    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357    0.6082    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020    1.6616    2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727    2.5744    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900   -0.4824    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887    0.3198   -0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0911    1.4138    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9144    0.5567    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5113   -0.6462    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0496   -1.6421    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7656   -1.7290   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824    0.0687   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594   -1.1077   -1.3129 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Nonyl octanoic acid	Generator
FEMA 2790	HMDB
Nonyl caprylate	HMDB
Nonyl octylate	HMDB
Octanoic acid, nonyl ester	HMDB

Chemical Formula

C₁₇H₃₄O₂

Average Molecular Weight

270.4507

Monoisotopic Molecular Weight

270.255880332

IUPAC Name

nonyl octanoate

Traditional Name

nonyl octanoate

CAS Registry Number

7786-48-3

SMILES

CCCCCCCCCOC(=O)CCCCCCC

InChI Identifier

InChI=1S/C17H34O2/c1-3-5-7-9-10-12-14-16-19-17(18)15-13-11-8-6-4-2/h3-16H2,1-2H3

InChI Key

HSGQXSBXGSRINJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cytoplasm (HMDB: HMDB0034131)
Cell membrane (HMDB: HMDB0034131)

Biofluid or Excreta

Urine (HMDB: HMDB0034131)

Cellular substructure

Extracellular (HMDB: HMDB0034131)
Membrane (HMDB: HMDB0034131)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034131)

Source

Endogenous

Endogenous (HMDB: HMDB0034131)

Animal

Animal (HMDB: HMDB0034131)

Exogenous

Food

Food (HMDB: HMDB0034131)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034131)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034131)

Cellular process

Cell signaling (HMDB: HMDB0034131)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034131)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034131)

Nutrient

Nutrient (HMDB: HMDB0034131)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034131)

Emulsifier (HMDB: HMDB0034131)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	315.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.012 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.850 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00013 g/L	ALOGPS
logP	6.92	ALOGPS
logP	6.39	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	81.92 m³·mol⁻¹	ChemAxon
Polarizability	36.23 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]+	168.052	31661259
DarkChem	[M-H]-	167.983	31661259
DeepCCS	[M+H]+	173.425	30932474
DeepCCS	[M-H]-	170.725	30932474
DeepCCS	[M-2H]-	206.263	30932474
DeepCCS	[M+Na]+	181.854	30932474
AllCCS	[M+H]+	177.2	32859911
AllCCS	[M+H-H2O]+	174.5	32859911
AllCCS	[M+NH4]+	179.8	32859911
AllCCS	[M+Na]+	180.5	32859911
AllCCS	[M-H]-	175.0	32859911
AllCCS	[M+Na-2H]-	176.2	32859911
AllCCS	[M+HCOO]-	177.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nonyl octanoate	CCCCCCCCCOC(=O)CCCCCCC	2162.6	Standard polar	33892256
Nonyl octanoate	CCCCCCCCCOC(=O)CCCCCCC	1853.9	Standard non polar	33892256
Nonyl octanoate	CCCCCCCCCOC(=O)CCCCCCC	1895.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Nonyl octanoate EI-B (Non-derivatized)	splash10-0a6u-9200000000-51eca3edc1355a2cb56a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Nonyl octanoate EI-B (Non-derivatized)	splash10-0a6u-9200000000-51eca3edc1355a2cb56a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonyl octanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-6930000000-73802d86f15ece4dc2c5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonyl octanoate 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 - Nonyl octanoate 10V, Positive-QTOF	splash10-00fr-0790000000-87c748f436167e9adff6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl octanoate 20V, Positive-QTOF	splash10-004i-3910000000-554eec75f03fb6f41fdd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl octanoate 40V, Positive-QTOF	splash10-054o-9400000000-03480b16510678c7149a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl octanoate 10V, Negative-QTOF	splash10-016r-0970000000-8968b14726b7d77ffc5f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl octanoate 20V, Negative-QTOF	splash10-002f-0910000000-f0497b98ece690a1e882	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl octanoate 40V, Negative-QTOF	splash10-002f-9800000000-139828767651f2c4326f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl octanoate 10V, Positive-QTOF	splash10-00di-7590000000-2870b33dabf77aa6e4ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl octanoate 20V, Positive-QTOF	splash10-05ia-9400000000-0735d6798012c325e4f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl octanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-79579fcb36454abf2b94	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl octanoate 10V, Negative-QTOF	splash10-014i-0190000000-d6bdf2c752a15243e8e4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl octanoate 20V, Negative-QTOF	splash10-014l-0970000000-950346b06e0d1d13249f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl octanoate 40V, Negative-QTOF	splash10-004i-2900000000-04c9148bdcc3ee3c96cf	2021-09-23	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

FDB012405

KNApSAcK ID

Not Available

Chemspider ID

512326

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

589365

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1033301

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 Nonyl octanoate (HMDB0034131)

MOL for HMDB0034131 (Nonyl octanoate)

3D MOL for HMDB0034131 (Nonyl octanoate)

3D SDF for HMDB0034131 (Nonyl octanoate)

3D-SDF for HMDB0034131 (Nonyl octanoate)

PDB for HMDB0034131 (Nonyl octanoate)

3D PDB for HMDB0034131 (Nonyl octanoate)

SMILES for HMDB0034131 (Nonyl octanoate)

INCHI for HMDB0034131 (Nonyl octanoate)

Structure for HMDB0034131 (Nonyl octanoate)

3D Structure for HMDB0034131 (Nonyl octanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra