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Showing metabocard for 2-Heptyl butyrate (HMDB0032310)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:06 UTC
Update Date2023-02-21 17:21:53 UTC
HMDB IDHMDB0032310
Secondary Accession Numbers
  • HMDB32310
Metabolite Identification
Common Name2-Heptyl butyrate
Description2-Heptyl butyrate 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 small amount of articles have been published on 2-Heptyl butyrate.
Structure
Data?1677000113
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032310 (2-Heptyl butyrate)


  Mrv0541 02241220482D          

 14 13  0  0  0  0            999 V2000
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    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
  7  8  1  0  0  0  0
  6  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
M  END
Download

3D MOL for HMDB0032310 (2-Heptyl butyrate)

HMDB0032310
     RDKit          3D
2-Heptyl butyrate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -3.3228    1.6257   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158    0.3431   -1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271   -0.7497   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -1.2993   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -0.3532    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -1.0188    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449   -2.1160    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -2.6579    1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -0.0194    0.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    0.3057   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -0.3365   -1.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    1.3879    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    1.5131   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729    2.5818   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917    1.7867   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    1.7656   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737    2.4549   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    0.0214   -2.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421    0.5153   -1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213   -1.6218   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241   -0.3245    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   -2.2413    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -1.7553   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    0.2064    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    0.3838   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968   -1.4599   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -2.9626    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -1.8097    2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -3.7298    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -2.6173    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173   -2.0574    2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073    1.0212    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795    2.3415    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    0.5498   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    1.7875   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967    2.7537    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6237    3.5331   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.2522   -0.7919 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
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
M  END
Download

3D SDF for HMDB0032310 (2-Heptyl butyrate)


  Mrv0541 02241220482D          

 14 13  0  0  0  0            999 V2000
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    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
  7  8  1  0  0  0  0
  6  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
M  END
> <DATABASE_ID>
HMDB0032310

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(CC)OC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h11H,4-10H2,1-3H3

> <INCHI_KEY>
USSKZVIXWTWCGK-UHFFFAOYSA-N

> <FORMULA>
C12H24O2

> <MOLECULAR_WEIGHT>
200.3178

> <EXACT_MASS>
200.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.07648638346634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octan-3-yl butanoate

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.219786618

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041369292104003

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
58.6591

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octan-3-yl butanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032310 (2-Heptyl butyrate)

HMDB0032310
     RDKit          3D
2-Heptyl butyrate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -3.3228    1.6257   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158    0.3431   -1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271   -0.7497   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -1.2993   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -0.3532    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -1.0188    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449   -2.1160    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -2.6579    1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -0.0194    0.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    0.3057   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -0.3365   -1.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    1.3879    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    1.5131   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729    2.5818   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917    1.7867   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    1.7656   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737    2.4549   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    0.0214   -2.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421    0.5153   -1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213   -1.6218   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241   -0.3245    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   -2.2413    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -1.7553   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    0.2064    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    0.3838   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968   -1.4599   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -2.9626    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -1.8097    2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -3.7298    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -2.6173    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173   -2.0574    2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073    1.0212    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795    2.3415    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    0.5498   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    1.7875   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967    2.7537    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6237    3.5331   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.2522   -0.7919 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
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
M  END
Download

PDB for HMDB0032310 (2-Heptyl butyrate)

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       7.906  -6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574  -6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.907  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.241  -6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.575  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575  -3.795   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908  -3.025   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.908  -6.105   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      17.242  -5.335   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      17.242  -3.795   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      18.576  -6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.909  -5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.243  -6.105   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                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0032310 (2-Heptyl butyrate)

COMPND    HMDB0032310
HETATM    1  C1  UNL     1      -3.323   1.626  -1.184  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.016   0.343  -1.501  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.827  -0.750  -0.511  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.474  -1.299  -0.288  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.451  -0.353   0.209  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.103  -1.019   0.449  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.145  -2.116   1.451  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.287  -2.658   1.560  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.822  -0.019   0.760  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.884   0.306  -0.045  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.023  -0.337  -1.117  1.00  0.00           O  
HETATM   12  C10 UNL     1       2.810   1.388   0.380  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.865   1.513  -0.697  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.873   2.582  -0.389  1.00  0.00           C  
HETATM   15  H1  UNL     1      -2.492   1.787  -1.910  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.020   1.766  -0.141  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.074   2.455  -1.365  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.719   0.021  -2.546  1.00  0.00           H  
HETATM   19  H5  UNL     1      -5.142   0.515  -1.552  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.521  -1.622  -0.753  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.224  -0.325   0.479  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.510  -2.241   0.359  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.142  -1.755  -1.283  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.737   0.206   1.090  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.217   0.384  -0.611  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.197  -1.460  -0.530  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.751  -2.963   1.078  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.471  -1.810   2.452  1.00  0.00           H  
HETATM   29  H15 UNL     1       1.253  -3.730   1.895  1.00  0.00           H  
HETATM   30  H16 UNL     1       1.711  -2.617   0.539  1.00  0.00           H  
HETATM   31  H17 UNL     1       1.817  -2.057   2.301  1.00  0.00           H  
HETATM   32  H18 UNL     1       3.307   1.021   1.308  1.00  0.00           H  
HETATM   33  H19 UNL     1       2.280   2.341   0.572  1.00  0.00           H  
HETATM   34  H20 UNL     1       4.375   0.550  -0.775  1.00  0.00           H  
HETATM   35  H21 UNL     1       3.383   1.788  -1.669  1.00  0.00           H  
HETATM   36  H22 UNL     1       4.997   2.754   0.702  1.00  0.00           H  
HETATM   37  H23 UNL     1       4.624   3.533  -0.928  1.00  0.00           H  
HETATM   38  H24 UNL     1       5.853   2.252  -0.792  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7    9   26
CONECT    7    8   27   28
CONECT    8   29   30   31
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   32   33
CONECT   13   14   34   35
CONECT   14   36   37   38
END
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SMILES for HMDB0032310 (2-Heptyl butyrate)

CCCCCC(CC)OC(=O)CCC
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INCHI for HMDB0032310 (2-Heptyl butyrate)

InChI=1S/C12H24O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h11H,4-10H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Heptyl butyric acidGenerator
1-Methylhexyl butanoateHMDB
1-Methylhexyl butyrateHMDB
2-Heptanol butanoateHMDB
2-Heptyl butanoateHMDB
Chemical FormulaC12H24O2
Average Molecular Weight200.3178
Monoisotopic Molecular Weight200.177630012
IUPAC Nameoctan-3-yl butanoate
Traditional Nameoctan-3-yl butanoate
CAS Registry Number39026-94-3
SMILES
CCCCCC(CC)OC(=O)CCC
InChI Identifier
InChI=1S/C12H24O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h11H,4-10H2,1-3H3
InChI KeyUSSKZVIXWTWCGK-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point210.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility12.56 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.196 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.022 g/LALOGPS
logP4.69ALOGPS
logP4.22ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity58.66 m³·mol⁻¹ChemAxon
Polarizability25.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.62831661259
DarkChem[M-H]-148.97931661259
DeepCCS[M+H]+152.23430932474
DeepCCS[M-H]-148.22630932474
DeepCCS[M-2H]-186.09930932474
DeepCCS[M+Na]+161.76230932474
AllCCS[M+H]+156.132859911
AllCCS[M+H-H2O]+152.532859911
AllCCS[M+NH4]+159.432859911
AllCCS[M+Na]+160.332859911
AllCCS[M-H]-154.132859911
AllCCS[M+Na-2H]-155.532859911
AllCCS[M+HCOO]-157.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Heptyl butyrateCCCCCC(CC)OC(=O)CCC1536.0Standard polar33892256
2-Heptyl butyrateCCCCCC(CC)OC(=O)CCC1299.0Standard non polar33892256
2-Heptyl butyrateCCCCCC(CC)OC(=O)CCC1290.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Heptyl butyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-074l-9300000000-a39f470d0dca2b204a2b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Heptyl butyrate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Heptyl butyrate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptyl butyrate 10V, Positive-QTOFsplash10-0udi-5890000000-7bc35242d2246055a8cb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptyl butyrate 20V, Positive-QTOFsplash10-0irr-9810000000-49e7a16a54e50b5c39522016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptyl butyrate 40V, Positive-QTOFsplash10-0596-9100000000-6522e5f9bdae70b641822016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptyl butyrate 10V, Negative-QTOFsplash10-0002-1900000000-a0888a7901551053902e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptyl butyrate 20V, Negative-QTOFsplash10-004j-5900000000-2546c991a651b4870ea32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptyl butyrate 40V, Negative-QTOFsplash10-00vi-9400000000-52b117718bbbaebb068a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptyl butyrate 10V, Negative-QTOFsplash10-002b-2900000000-51e6a9b34f9d565988392021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptyl butyrate 20V, Negative-QTOFsplash10-004r-9700000000-e124d6f22b69fd8d113f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptyl butyrate 40V, Negative-QTOFsplash10-014i-9200000000-30c1efee5dc38f87def82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptyl butyrate 10V, Positive-QTOFsplash10-05fr-9100000000-c127d7d175255cae97c42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptyl butyrate 20V, Positive-QTOFsplash10-05fu-9000000000-73db4ac92439f4e5e8002021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptyl butyrate 40V, Positive-QTOFsplash10-0a4l-9100000000-d8d784d2a53aa859bc202021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009556
KNApSAcK IDC00055618
Chemspider ID80594
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound89307
PDB IDNot Available
ChEBI ID201659
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1584221
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.