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Showing metabocard for 1-Ethenylhexyl butanoate (HMDB0037498)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:44:56 UTC
Update Date2023-02-21 17:25:51 UTC
HMDB IDHMDB0037498
Secondary Accession Numbers
  • HMDB37498
Metabolite Identification
Common Name1-Ethenylhexyl butanoate
Description1-Ethenylhexyl butanoate 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 1-Ethenylhexyl butanoate.
Structure
Data?1677000351
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037498 (1-Ethenylhexyl butanoate)

  Mrv0541 05061309492D          

 14 13  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037498 (1-Ethenylhexyl butanoate)

HMDB0037498
     RDKit          3D
1-Ethenylhexyl butanoate
 36 35  0  0  0  0  0  0  0  0999 V2000
    2.3898    2.6550    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    2.1249    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    1.6236   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569    2.0847    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    1.6480    1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335    0.1611    1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -0.4752    0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7321   -1.9709    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    0.2336   -0.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -0.3394   -1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330    0.3340   -2.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -1.8196   -1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076   -2.2452   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647   -1.5944   -1.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    3.0106    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944    2.7817   -0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741    2.0804    1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    2.0977   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    3.1794   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    1.6601   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944    2.1824    2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    1.9899    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -0.0023    2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -0.2213    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6557   -0.0273    0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405   -0.2611   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154   -2.2024    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757   -2.4503   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -2.4523    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -2.1732   -2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519   -2.3056   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940   -3.3496   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243   -1.8206    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.6881   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -0.4865   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281   -1.9619   -2.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  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
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END
Download

3D SDF for HMDB0037498 (1-Ethenylhexyl butanoate)

  Mrv0541 05061309492D          

 14 13  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037498

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h6,11H,3-5,7-10H2,1-2H3

> <INCHI_KEY>
LZWFXVJBIZIHCH-UHFFFAOYSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.37296530113378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
oct-1-en-3-yl butanoate

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.071706091666667

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.052060612556204

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
58.549200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oct-1-en-3-yl butanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037498 (1-Ethenylhexyl butanoate)

HMDB0037498
     RDKit          3D
1-Ethenylhexyl butanoate
 36 35  0  0  0  0  0  0  0  0999 V2000
    2.3898    2.6550    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    2.1249    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    1.6236   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569    2.0847    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    1.6480    1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335    0.1611    1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -0.4752    0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7321   -1.9709    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    0.2336   -0.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -0.3394   -1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330    0.3340   -2.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -1.8196   -1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076   -2.2452   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647   -1.5944   -1.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    3.0106    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944    2.7817   -0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741    2.0804    1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    2.0977   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    3.1794   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    1.6601   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944    2.1824    2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    1.9899    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -0.0023    2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -0.2213    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6557   -0.0273    0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405   -0.2611   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154   -2.2024    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757   -2.4503   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -2.4523    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -2.1732   -2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519   -2.3056   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940   -3.3496   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243   -1.8206    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.6881   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -0.4865   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281   -1.9619   -2.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  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
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END
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PDB for HMDB0037498 (1-Ethenylhexyl butanoate)

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      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.613  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.278  -6.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.279  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.055  -5.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.946  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.612  -5.541   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.278  -3.231   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    9                                                       
CONECT    6    3   11                                                       
CONECT    7    4    8                                                       
CONECT    8    7   10                                                       
CONECT    9    5   12                                                       
CONECT   10    8   11                                                       
CONECT   11    6   10   14                                                  
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0037498 (1-Ethenylhexyl butanoate)

COMPND    HMDB0037498
HETATM    1  C1  UNL     1       2.390   2.655   0.388  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.248   2.125   0.806  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.269   1.624  -0.195  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.157   2.085   0.090  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.678   1.648   1.412  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.733   0.161   1.632  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.629  -0.475   0.624  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.732  -1.971   0.779  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.336   0.234  -0.384  1.00  0.00           O  
HETATM   10  C9  UNL     1       0.665  -0.339  -1.578  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.933   0.334  -2.591  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.709  -1.820  -1.689  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.008  -2.245  -1.020  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.165  -1.594  -1.751  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.083   3.011   1.174  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.694   2.782  -0.625  1.00  0.00           H  
HETATM   17  H3  UNL     1       1.074   2.080   1.872  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.530   2.098  -1.169  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.154   3.179  -0.019  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.777   1.660  -0.728  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.194   2.182   2.265  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.754   1.990   1.465  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.123  -0.002   2.670  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.702  -0.221   1.633  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.656  -0.027   0.771  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.340  -0.261  -0.406  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.615  -2.202   1.436  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.976  -2.450  -0.209  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.806  -2.452   1.123  1.00  0.00           H  
HETATM   30  H16 UNL     1       0.680  -2.173  -2.752  1.00  0.00           H  
HETATM   31  H17 UNL     1      -0.152  -2.306  -1.183  1.00  0.00           H  
HETATM   32  H18 UNL     1       2.094  -3.350  -0.978  1.00  0.00           H  
HETATM   33  H19 UNL     1       2.024  -1.821   0.032  1.00  0.00           H  
HETATM   34  H20 UNL     1       4.095  -1.688  -1.173  1.00  0.00           H  
HETATM   35  H21 UNL     1       2.954  -0.486  -1.787  1.00  0.00           H  
HETATM   36  H22 UNL     1       3.228  -1.962  -2.785  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4    9   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8   27   28   29
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   30   31
CONECT   13   14   32   33
CONECT   14   34   35   36
END
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SMILES for HMDB0037498 (1-Ethenylhexyl butanoate)

CCCCCC(OC(=O)CCC)C=C
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INCHI for HMDB0037498 (1-Ethenylhexyl butanoate)

InChI=1S/C12H22O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h6,11H,3-5,7-10H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Ethenylhexyl butanoic acidGenerator
1-Octen-3-ol butyrateHMDB
1-Octen-3-yl butyrateHMDB
1-Pentyl-2-propenyl butyrateHMDB
1-Pentylallyl butyrateHMDB
1-Vinylhexyl butyrateHMDB
Amylvinylcarbinyl butyrateHMDB
Butanoic acid 1-octen-3-yl esterHMDB
Butanoic acid, 1-ethenylhexyl esterHMDB
Butyric acid, 1-pentylallyl esterHMDB
Butyric acid, 1-vinylhexyl esterHMDB
FEMA 3612HMDB
Oct-1-en-3-yl butyrateHMDB
Chemical FormulaC12H22O2
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
IUPAC Nameoct-1-en-3-yl butanoate
Traditional Nameoct-1-en-3-yl butanoate
CAS Registry Number16491-54-6
SMILES
CCCCCC(OC(=O)CCC)C=C
InChI Identifier
InChI=1S/C12H22O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h6,11H,3-5,7-10H2,1-2H3
InChI KeyLZWFXVJBIZIHCH-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 Point225.00 to 227.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility5.44 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.500 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB016573
KNApSAcK IDNot Available
Chemspider ID25950
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound27892
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037081
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.