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Showing metabocard for Hexyl hexanoate (HMDB0033619)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:22:03 UTC
Update Date2023-02-21 17:23:29 UTC
HMDB IDHMDB0033619
Secondary Accession Numbers
  • HMDB33619
Metabolite Identification
Common NameHexyl hexanoate
DescriptionHexyl hexanoate, also known as hexyl caproate or hexyl hexoic acid, 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 Hexyl hexanoate.
Structure
Data?1677000208
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033619 (Hexyl hexanoate)

  Mrv1652303202019012D          

 14 13  0  0  0  0            999 V2000
   -3.2632   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381   -5.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104   -3.9188    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033619 (Hexyl hexanoate)

HMDB0033619
     RDKit          3D
Hexyl hexanoate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -6.2179   -0.7534    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654    0.2014   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047   -0.1257   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -0.0633    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772   -0.3755    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879    0.5795   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837    0.2301   -0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    0.8980   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    1.8857   -1.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    0.5361   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   -0.6674   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962   -1.0701   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151    0.0350    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -0.4700   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857   -1.6145    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4859   -0.1755    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991   -1.1147    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6219    1.2568    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0680    0.0990   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352    0.5610   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719   -1.1472   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641   -0.8472    1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279    0.8997    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -0.3660    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341   -1.3970    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273    0.4073   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    1.5995    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    1.3874   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    0.2408   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -0.3818    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -1.5366   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677   -1.4439   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -1.9166    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    0.2335    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080    0.9747   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7334   -1.1955   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3350    0.3776   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9669   -0.9011    0.9429 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  2  0
  8 10  1  0
 10 11  1  0
 11 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
  6 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 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 HMDB0033619 (Hexyl hexanoate)

  Mrv1652303202019012D          

 14 13  0  0  0  0            999 V2000
   -3.2632   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381   -5.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104   -3.9188    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033619

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCOC(=O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3

> <INCHI_KEY>
NCDCLPBOMHPFCV-UHFFFAOYSA-N

> <FORMULA>
C12H24O2

> <MOLECULAR_WEIGHT>
200.3178

> <EXACT_MASS>
200.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.673895784044454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexyl hexanoate

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
4.169826528333333

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727861307893

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
58.918299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanoic acid, hexyl ester

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033619 (Hexyl hexanoate)

HMDB0033619
     RDKit          3D
Hexyl hexanoate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -6.2179   -0.7534    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654    0.2014   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047   -0.1257   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -0.0633    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772   -0.3755    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879    0.5795   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837    0.2301   -0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    0.8980   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    1.8857   -1.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    0.5361   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   -0.6674   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962   -1.0701   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151    0.0350    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -0.4700   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857   -1.6145    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4859   -0.1755    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991   -1.1147    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6219    1.2568    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0680    0.0990   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352    0.5610   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719   -1.1472   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641   -0.8472    1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279    0.8997    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -0.3660    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341   -1.3970    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273    0.4073   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    1.5995    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    1.3874   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    0.2408   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -0.3818    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -1.5366   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677   -1.4439   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -1.9166    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    0.2335    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080    0.9747   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7334   -1.1955   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3350    0.3776   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9669   -0.9011    0.9429 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  2  0
  8 10  1  0
 10 11  1  0
 11 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
  6 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 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
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PDB for HMDB0033619 (Hexyl hexanoate)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -6.091  -7.315   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.758  -8.085   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.424  -7.315   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.090  -8.085   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.757  -7.315   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.577  -8.085   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.911  -7.315   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.244  -8.085   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.578  -7.315   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.912  -8.085   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.245  -7.315   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.244  -9.625   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.579  -8.085   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.913  -7.315   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                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   13                                                       
CONECT   12    8                                                            
CONECT   13   11   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 HMDB0033619 (Hexyl hexanoate)

COMPND    HMDB0033619
HETATM    1  C1  UNL     1      -6.218  -0.753   0.896  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.565   0.201  -0.065  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.105  -0.126  -0.293  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.321  -0.063   0.994  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.877  -0.375   0.835  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.188   0.580  -0.110  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.184   0.230  -0.219  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.087   0.898  -0.998  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.680   1.886  -1.661  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.529   0.536  -1.117  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.859  -0.667  -0.261  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.296  -1.070  -0.350  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.215   0.035   0.102  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.648  -0.470  -0.022  1.00  0.00           C  
HETATM   15  H1  UNL     1      -5.586  -1.615   1.160  1.00  0.00           H  
HETATM   16  H2  UNL     1      -6.486  -0.176   1.809  1.00  0.00           H  
HETATM   17  H3  UNL     1      -7.199  -1.115   0.479  1.00  0.00           H  
HETATM   18  H4  UNL     1      -5.622   1.257   0.286  1.00  0.00           H  
HETATM   19  H5  UNL     1      -6.068   0.099  -1.059  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.735   0.561  -1.062  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.072  -1.147  -0.723  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.764  -0.847   1.666  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.528   0.900   1.488  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.416  -0.366   1.848  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.734  -1.397   0.444  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.627   0.407  -1.119  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.284   1.600   0.256  1.00  0.00           H  
HETATM   28  H14 UNL     1       3.177   1.387  -0.914  1.00  0.00           H  
HETATM   29  H15 UNL     1       2.686   0.241  -2.177  1.00  0.00           H  
HETATM   30  H16 UNL     1       2.646  -0.382   0.786  1.00  0.00           H  
HETATM   31  H17 UNL     1       2.239  -1.537  -0.499  1.00  0.00           H  
HETATM   32  H18 UNL     1       4.568  -1.444  -1.358  1.00  0.00           H  
HETATM   33  H19 UNL     1       4.446  -1.917   0.362  1.00  0.00           H  
HETATM   34  H20 UNL     1       4.991   0.233   1.181  1.00  0.00           H  
HETATM   35  H21 UNL     1       5.108   0.975  -0.451  1.00  0.00           H  
HETATM   36  H22 UNL     1       6.733  -1.195  -0.850  1.00  0.00           H  
HETATM   37  H23 UNL     1       7.335   0.378  -0.229  1.00  0.00           H  
HETATM   38  H24 UNL     1       6.967  -0.901   0.943  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   26   27
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   13   32   33
CONECT   13   14   34   35
CONECT   14   36   37   38
END
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SMILES for HMDB0033619 (Hexyl hexanoate)

CCCCCCOC(=O)CCCCC
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INCHI for HMDB0033619 (Hexyl hexanoate)

InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC12H24O2
Average Molecular Weight200.3178
Monoisotopic Molecular Weight200.177630012
IUPAC Namehexyl hexanoate
Traditional Namehexanoic acid, hexyl ester
CAS Registry Number6378-65-0
SMILES
CCCCCCOC(=O)CCCCC
InChI Identifier
InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3
InChI KeyNCDCLPBOMHPFCV-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 Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-55.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point245.00 to 246.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3.52 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.861 (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 IDFDB011707
KNApSAcK IDC00053316
Chemspider ID21430
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22873
PDB IDNot Available
ChEBI ID156492
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1028161
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.