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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-07 21:31:23 UTC

Update Date

2023-02-21 17:29:26 UTC

HMDB ID

HMDB0059822

Secondary Accession Numbers

HMDB59822

Metabolite Identification

Common Name

Ethyl 5-methylhexanoate

Description

Ethyl 5-methylhexanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl 5-methylhexanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

234290
  Mrv0541 12191221212D          

 29 28  0  0  0  0            999 V2000
    3.0790    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6217    0.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102    1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1400   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.1303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1630   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END

HMDB0059822
     RDKit          3D
Ethyl 5-methylhexanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.5191   -0.1776   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -0.9224    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -0.7427    0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785    0.5379    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933    1.4870    0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.7993   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974   -0.5124   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4267   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401    0.1229   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381    1.5203    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965   -0.8259    1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502   -0.1119   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4723   -0.7620   -0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    0.7968    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347   -0.5745    1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843   -2.0014    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061    1.4750   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    1.2774    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280   -1.2639    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -0.9488   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731   -1.4458   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    0.1367   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053    0.0359   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    1.9755    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335    1.6723    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    2.1342   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783   -1.6464    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323   -1.3199    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023   -0.2888    1.8698 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

234290
  Mrv0541 12191221212D          

 29 28  0  0  0  0            999 V2000
    3.0790    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6217    0.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102    1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1400   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.1303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1630   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059822

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C([H])([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-4-11-9(10)7-5-6-8(2)3/h8H,4-7H2,1-3H3

> <INCHI_KEY>
VUOGVGBBHBPFGM-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.238

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.13068046560812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 5-methylhexanoate

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.6006172346666663

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0321250808647875

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.139900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 5-methylhexanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0059822
     RDKit          3D
Ethyl 5-methylhexanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.5191   -0.1776   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -0.9224    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -0.7427    0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785    0.5379    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933    1.4870    0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.7993   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974   -0.5124   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4267   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401    0.1229   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381    1.5203    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965   -0.8259    1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502   -0.1119   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4723   -0.7620   -0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    0.7968    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347   -0.5745    1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843   -2.0014    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061    1.4750   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    1.2774    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280   -1.2639    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -0.9488   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731   -1.4458   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    0.1367   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053    0.0359   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    1.9755    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335    1.6723    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    2.1342   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783   -1.6464    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323   -1.3199    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023   -0.2888    1.8698 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 234290                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0       5.747   1.155   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.081  -1.155   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.416   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.082   1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.749   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.415   1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.750   1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.416  -1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414   0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.080   1.155   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      12.416   1.340   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0      11.696   1.887   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0      10.469   1.887   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       9.135  -0.346   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0      10.362  -0.346   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       9.029   1.887   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       7.801   1.887   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0      14.227   0.328   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      14.577   1.632   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      13.272   1.982   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      11.461  -1.155   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      12.416  -2.110   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      13.371  -1.155   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.800  -0.346   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.028  -0.346   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.557   1.982   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.253   1.632   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.603   0.328   0.000  0.00  0.00           H+0
CONECT    1    9   10                                                       
CONECT    2    9                                                            
CONECT    3    4    7    8   12                                             
CONECT    4    3    5   13   14                                             
CONECT    5    4    6   15   16                                             
CONECT    6    5    9   17   18                                             
CONECT    7    3   19   20   21                                             
CONECT    8    3   22   23   24                                             
CONECT    9    1    2    6                                                  
CONECT   10    1   11   25   26                                             
CONECT   11   10   27   28   29                                             
CONECT   12    3                                                            
CONECT   13    4                                                            
CONECT   14    4                                                            
CONECT   15    5                                                            
CONECT   16    5                                                            
CONECT   17    6                                                            
CONECT   18    6                                                            
CONECT   19    7                                                            
CONECT   20    7                                                            
CONECT   21    7                                                            
CONECT   22    8                                                            
CONECT   23    8                                                            
CONECT   24    8                                                            
CONECT   25   10                                                            
CONECT   26   10                                                            
CONECT   27   11                                                            
CONECT   28   11                                                            
CONECT   29   11                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

COMPND    HMDB0059822
HETATM    1  C1  UNL     1       4.519  -0.178  -0.273  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.538  -0.922   0.591  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.203  -0.743   0.197  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.679   0.538   0.194  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.393   1.487   0.535  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.242   0.799  -0.221  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.397  -0.512  -0.583  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.786  -0.427  -1.048  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.840   0.123  -0.177  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.738   1.520   0.286  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.096  -0.826   1.013  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.150  -0.112  -1.321  1.00  0.00           H  
HETATM   13  H2  UNL     1       5.472  -0.762  -0.272  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.754   0.797   0.171  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.635  -0.574   1.648  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.784  -2.001   0.602  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.306   1.475  -1.090  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.257   1.277   0.656  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.228  -1.264   0.227  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.208  -0.949  -1.443  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.173  -1.446  -1.390  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.794   0.137  -2.043  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.805   0.036  -0.778  1.00  0.00           H  
HETATM   24  H13 UNL     1      -3.774   1.976   0.244  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.434   1.672   1.343  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.147   2.134  -0.404  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.778  -1.646   0.722  1.00  0.00           H  
HETATM   28  H17 UNL     1      -2.132  -1.320   1.315  1.00  0.00           H  
HETATM   29  H18 UNL     1      -3.502  -0.289   1.870  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   17   18
CONECT    7    8   19   20
CONECT    8    9   21   22
CONECT    9   10   11   23
CONECT   10   24   25   26
CONECT   11   27   28   29
END

HMDB0059822
     RDKit          3D
Ethyl 5-methylhexanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.5191   -0.1776   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -0.9224    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -0.7427    0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785    0.5379    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933    1.4870    0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.7993   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974   -0.5124   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4267   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401    0.1229   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381    1.5203    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965   -0.8259    1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502   -0.1119   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4723   -0.7620   -0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    0.7968    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347   -0.5745    1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843   -2.0014    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061    1.4750   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    1.2774    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280   -1.2639    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -0.9488   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731   -1.4458   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    0.1367   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053    0.0359   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    1.9755    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335    1.6723    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    2.1342   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783   -1.6464    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323   -1.3199    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023   -0.2888    1.8698 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl 5-methylhexanoic acid	Generator

Chemical Formula

C₉H₁₈O₂

Average Molecular Weight

158.238

Monoisotopic Molecular Weight

158.13067982

IUPAC Name

ethyl 5-methylhexanoate

Traditional Name

ethyl 5-methylhexanoate

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C9H18O2/c1-4-11-9(10)7-5-6-8(2)3/h8H,4-7H2,1-3H3

InChI Key

VUOGVGBBHBPFGM-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059822)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.56 g/L	ALOGPS
logP	3.03	ALOGPS
logP	2.6	ChemAxon
logS	-2.4	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	6	ChemAxon
Refractivity	45.14 m³·mol⁻¹	ChemAxon
Polarizability	19.13 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	136.101	31661259
DarkChem	[M-H]-	134.45	31661259
DeepCCS	[M+H]+	144.455	30932474
DeepCCS	[M-H]-	142.56	30932474
DeepCCS	[M-2H]-	176.276	30932474
DeepCCS	[M+Na]+	150.52	30932474
AllCCS	[M+H]+	139.1	32859911
AllCCS	[M+H-H2O]+	135.2	32859911
AllCCS	[M+NH4]+	142.7	32859911
AllCCS	[M+Na]+	143.7	32859911
AllCCS	[M-H]-	140.9	32859911
AllCCS	[M+Na-2H]-	143.1	32859911
AllCCS	[M+HCOO]-	145.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl 5-methylhexanoate	[H]C([H])([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	1572.1	Standard polar	33892256
Ethyl 5-methylhexanoate	[H]C([H])([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	1142.8	Standard non polar	33892256
Ethyl 5-methylhexanoate	[H]C([H])([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	894.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 5-methylhexanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0553-9100000000-f5154445813e08372341	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 5-methylhexanoate 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 - Ethyl 5-methylhexanoate 10V, Positive-QTOF	splash10-0a4i-1900000000-74cb5a4e164ee0c6e13a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 5-methylhexanoate 20V, Positive-QTOF	splash10-0c01-9600000000-cf336f2db147282e386f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 5-methylhexanoate 40V, Positive-QTOF	splash10-0a4i-9000000000-fd09c85fc79f9c5a3a50	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 5-methylhexanoate 10V, Negative-QTOF	splash10-0bt9-1900000000-70f89c6baa4aef2b2b84	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 5-methylhexanoate 20V, Negative-QTOF	splash10-08fr-4900000000-90cfec7e8c474a63bc3e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 5-methylhexanoate 40V, Negative-QTOF	splash10-01oy-9200000000-63a1d8534db3b24282a3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 5-methylhexanoate 10V, Negative-QTOF	splash10-08fr-0900000000-da1f49e2421847e19d0e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 5-methylhexanoate 20V, Negative-QTOF	splash10-03di-4900000000-e8c06e9b507b4c951ed6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 5-methylhexanoate 40V, Negative-QTOF	splash10-08fv-9300000000-a9b832917d1414b9671d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 5-methylhexanoate 10V, Positive-QTOF	splash10-0970-9300000000-2b6c41f61b5daf290a4d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 5-methylhexanoate 20V, Positive-QTOF	splash10-00rl-9000000000-765a143eed2b7a6df37d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 5-methylhexanoate 40V, Positive-QTOF	splash10-0006-9000000000-026073e615866c26aa8e	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

234290

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Ethyl 5-methylhexanoate (HMDB0059822)

MOL for HMDB0059822 (Ethyl 5-methylhexanoate)

3D MOL for HMDB0059822 (Ethyl 5-methylhexanoate)

3D SDF for HMDB0059822 (Ethyl 5-methylhexanoate)

3D-SDF for HMDB0059822 (Ethyl 5-methylhexanoate)

PDB for HMDB0059822 (Ethyl 5-methylhexanoate)

3D PDB for HMDB0059822 (Ethyl 5-methylhexanoate)

SMILES for HMDB0059822 (Ethyl 5-methylhexanoate)

INCHI for HMDB0059822 (Ethyl 5-methylhexanoate)

Structure for HMDB0059822 (Ethyl 5-methylhexanoate)

3D Structure for HMDB0059822 (Ethyl 5-methylhexanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra