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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:56:07 UTC

Update Date

2022-03-07 02:54:00 UTC

HMDB ID

HMDB0034140

Secondary Accession Numbers

HMDB34140

Metabolite Identification

Common Name

Octyl 3-methylbutanoate

Description

Octyl 3-methylbutanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Octyl 3-methylbutanoate.

Structure

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

HMDB0034140
     RDKit          3D
Octyl 3-methylbutanoate
 41 40  0  0  0  0  0  0  0  0999 V2000
    5.1500   -0.3752   -1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446    0.9603   -1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    1.3539    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    0.3224    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    0.2208    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611   -0.8112    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   -0.9916    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6127    0.2799    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365    0.0560    0.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   -0.8303    1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179   -1.4975    2.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656   -1.0537    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852   -0.1834   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2322    1.2765   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7615   -0.4170   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091   -1.2190   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7854   -0.5155   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6949   -0.4254   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445    0.9758   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840    1.6820   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4446    1.4476    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    2.3662    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210   -0.6817    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762    0.5611    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373   -0.1675   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    1.1804    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890   -1.7989    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919   -0.4877    2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -1.2951   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -1.8348    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306    0.6141    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772    1.1510    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9022   -0.8764    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780   -2.1089    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5968   -0.4774   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340    1.6871   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756    1.4467    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585    1.8352   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4805    0.1429   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9632   -1.4964   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7778   -0.0153   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END


  Mrv0541 05061307362D          

 15 14  0  0  0  0            999 V2000
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034140

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCOC(=O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-15-13(14)11-12(2)3/h12H,4-11H2,1-3H3

> <INCHI_KEY>
FUBGRVHGQADOJI-UHFFFAOYSA-N

> <FORMULA>
C13H26O2

> <MOLECULAR_WEIGHT>
214.3443

> <EXACT_MASS>
214.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.483387848050448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octyl 3-methylbutanoate

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.456845624666666

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.035576093854646

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
63.46690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octyl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034140
     RDKit          3D
Octyl 3-methylbutanoate
 41 40  0  0  0  0  0  0  0  0999 V2000
    5.1500   -0.3752   -1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446    0.9603   -1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    1.3539    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    0.3224    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    0.2208    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611   -0.8112    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   -0.9916    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6127    0.2799    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365    0.0560    0.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   -0.8303    1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179   -1.4975    2.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656   -1.0537    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852   -0.1834   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2322    1.2765   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7615   -0.4170   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091   -1.2190   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7854   -0.5155   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6949   -0.4254   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445    0.9758   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840    1.6820   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4446    1.4476    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    2.3662    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210   -0.6817    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762    0.5611    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373   -0.1675   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    1.1804    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890   -1.7989    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919   -0.4877    2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -1.2951   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -1.8348    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306    0.6141    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772    1.1510    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9022   -0.8764    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780   -2.1089    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5968   -0.4774   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340    1.6871   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756    1.4467    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585    1.8352   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4805    0.1429   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9632   -1.4964   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7778   -0.0153   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.971  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.637  -6.875   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.637  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.969  -6.875   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.636  -4.565   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   12                                                            
CONECT    3   12                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   15                                                       
CONECT   11   12   13                                                       
CONECT   12    2    3   11                                                  
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0034140
HETATM    1  C1  UNL     1       5.150  -0.375  -1.403  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.445   0.960  -1.264  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.411   1.354   0.174  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.684   0.322   0.992  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.258   0.221   0.458  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.561  -0.811   1.308  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.152  -0.992   0.827  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.613   0.280   0.936  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.937   0.056   0.489  1.00  0.00           O  
HETATM   10  C9  UNL     1      -2.768  -0.830   1.129  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.418  -1.497   2.153  1.00  0.00           O  
HETATM   12  C10 UNL     1      -4.166  -1.054   0.631  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.385  -0.183  -0.562  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.232   1.276  -0.304  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.761  -0.417  -1.171  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.409  -1.219  -1.399  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.785  -0.516  -0.515  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.695  -0.425  -2.360  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.444   0.976  -1.693  1.00  0.00           H  
HETATM   20  H5  UNL     1       5.084   1.682  -1.843  1.00  0.00           H  
HETATM   21  H6  UNL     1       5.445   1.448   0.601  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.945   2.366   0.274  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.121  -0.682   0.885  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.676   0.561   2.072  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.237  -0.167  -0.570  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.750   1.180   0.542  1.00  0.00           H  
HETATM   27  H12 UNL     1       2.089  -1.799   1.235  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.592  -0.488   2.374  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.129  -1.295  -0.250  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.308  -1.835   1.382  1.00  0.00           H  
HETATM   31  H16 UNL     1      -0.731   0.614   2.011  1.00  0.00           H  
HETATM   32  H17 UNL     1      -0.177   1.151   0.426  1.00  0.00           H  
HETATM   33  H18 UNL     1      -4.902  -0.876   1.442  1.00  0.00           H  
HETATM   34  H19 UNL     1      -4.278  -2.109   0.304  1.00  0.00           H  
HETATM   35  H20 UNL     1      -3.597  -0.477  -1.317  1.00  0.00           H  
HETATM   36  H21 UNL     1      -3.234   1.687  -0.558  1.00  0.00           H  
HETATM   37  H22 UNL     1      -4.376   1.447   0.786  1.00  0.00           H  
HETATM   38  H23 UNL     1      -4.958   1.835  -0.920  1.00  0.00           H  
HETATM   39  H24 UNL     1      -6.481   0.143  -0.529  1.00  0.00           H  
HETATM   40  H25 UNL     1      -5.963  -1.496  -1.115  1.00  0.00           H  
HETATM   41  H26 UNL     1      -5.778  -0.015  -2.205  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   33   34
CONECT   13   14   15   35
CONECT   14   36   37   38
CONECT   15   39   40   41
END

HMDB0034140
     RDKit          3D
Octyl 3-methylbutanoate
 41 40  0  0  0  0  0  0  0  0999 V2000
    5.1500   -0.3752   -1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446    0.9603   -1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    1.3539    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    0.3224    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    0.2208    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611   -0.8112    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   -0.9916    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6127    0.2799    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365    0.0560    0.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   -0.8303    1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179   -1.4975    2.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656   -1.0537    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852   -0.1834   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2322    1.2765   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7615   -0.4170   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091   -1.2190   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7854   -0.5155   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6949   -0.4254   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445    0.9758   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840    1.6820   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4446    1.4476    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    2.3662    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210   -0.6817    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762    0.5611    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373   -0.1675   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    1.1804    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890   -1.7989    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919   -0.4877    2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -1.2951   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -1.8348    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306    0.6141    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772    1.1510    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9022   -0.8764    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780   -2.1089    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5968   -0.4774   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340    1.6871   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756    1.4467    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585    1.8352   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4805    0.1429   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9632   -1.4964   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7778   -0.0153   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Octyl 3-methylbutanoic acid	Generator
Butanoic acid, 3-methyl-, octyl ester	HMDB
FEMA 2814	HMDB
Isovaleric acid, octyl ester	HMDB
Isovaleric acid, octyl ester (8ci)	HMDB
N-Octyl-3-methyl butyrate	HMDB
Octyl 3-methylbutyrate	HMDB
Octyl isopentanoate	HMDB
Octyl isovalerate	HMDB
Octyl isovalerianate	HMDB
Octyl 3-methyl-butanoic acid	Generator

Chemical Formula

C₁₃H₂₆O₂

Average Molecular Weight

214.3443

Monoisotopic Molecular Weight

214.193280076

IUPAC Name

octyl 3-methylbutanoate

Traditional Name

octyl 3-methylbutanoate

CAS Registry Number

7786-58-5

SMILES

CCCCCCCCOC(=O)CC(C)C

InChI Identifier

InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-15-13(14)11-12(2)3/h12H,4-11H2,1-3H3

InChI Key

FUBGRVHGQADOJI-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010512 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034140)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034140)

Source

Endogenous

Endogenous (HMDB: HMDB0034140)

Animal

Animal (HMDB: HMDB0034140)

Exogenous

Food

Food (HMDB: HMDB0034140)

Exogenous (HMDB: HMDB0034140)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034140)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034140)

Lipid metabolism pathway (HMDB: HMDB0034140)

Cellular process

Cell signaling (HMDB: HMDB0034140)

Biochemical process

Lipid transport (HMDB: HMDB0034140)

Role

Biological role

Energy source (HMDB: HMDB0034140)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034140)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0034140)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	249.00 to 251.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	1.31 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.215 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0043 g/L	ALOGPS
logP	5.01	ALOGPS
logP	4.46	ChemAxon
logS	-4.7	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	10	ChemAxon
Refractivity	63.47 m³·mol⁻¹	ChemAxon
Polarizability	27.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	153.542	31661259
DarkChem	[M-H]-	151.336	31661259
DeepCCS	[M+H]+	160.73	30932474
DeepCCS	[M-H]-	157.057	30932474
DeepCCS	[M-2H]-	194.581	30932474
DeepCCS	[M+Na]+	170.246	30932474
AllCCS	[M+H]+	157.7	32859911
AllCCS	[M+H-H2O]+	154.4	32859911
AllCCS	[M+NH4]+	160.9	32859911
AllCCS	[M+Na]+	161.8	32859911
AllCCS	[M-H]-	158.4	32859911
AllCCS	[M+Na-2H]-	159.9	32859911
AllCCS	[M+HCOO]-	161.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.28 minutes	32390414
Predicted by Siyang on May 30, 2022	20.9737 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.7 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2793.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	706.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	257.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	419.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	464.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	949.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	899.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	89.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1805.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	596.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1811.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	641.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	498.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	575.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	619.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Octyl 3-methylbutanoate	CCCCCCCCOC(=O)CC(C)C	1633.7	Standard polar	33892256
Octyl 3-methylbutanoate	CCCCCCCCOC(=O)CC(C)C	1423.4	Standard non polar	33892256
Octyl 3-methylbutanoate	CCCCCCCCOC(=O)CC(C)C	1464.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Octyl 3-methylbutanoate EI-B (Non-derivatized)	splash10-0a4l-9100000000-104043ea732fc20d17fb	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Octyl 3-methylbutanoate EI-B (Non-derivatized)	splash10-0a4l-9100000000-104043ea732fc20d17fb	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octyl 3-methylbutanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-9100000000-46de28d1df3f1c781837	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octyl 3-methylbutanoate 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 - Octyl 3-methylbutanoate 10V, Positive-QTOF	splash10-014i-6690000000-536a7ce6d2893395d96d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 3-methylbutanoate 20V, Positive-QTOF	splash10-03di-9700000000-9a187ce0a850a21e5c60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 3-methylbutanoate 40V, Positive-QTOF	splash10-0a4l-9100000000-4bd891a86f4cd0cc1586	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 3-methylbutanoate 10V, Negative-QTOF	splash10-03e9-8490000000-94029181f39e8d6dc3bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 3-methylbutanoate 20V, Negative-QTOF	splash10-0w30-9710000000-f26be71b08e86bc0277a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 3-methylbutanoate 40V, Negative-QTOF	splash10-0a59-9200000000-ac5ef62c1ecf15f05634	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 3-methylbutanoate 10V, Negative-QTOF	splash10-01t9-0940000000-10085537ae6391670ab5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 3-methylbutanoate 20V, Negative-QTOF	splash10-0w59-6930000000-f66bb0f6e361b181302b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 3-methylbutanoate 40V, Negative-QTOF	splash10-00l6-9100000000-334fe0e3146eec6beb27	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 3-methylbutanoate 10V, Positive-QTOF	splash10-11vr-9420000000-3850b5157b98d4836969	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 3-methylbutanoate 20V, Positive-QTOF	splash10-052o-9000000000-fa60bf93969b33fb18e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 3-methylbutanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-12d7c1849311c85138e1	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012415

KNApSAcK ID

Not Available

Chemspider ID

199135

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

228769

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1033411

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Octyl 3-methylbutanoate (HMDB0034140)

MOL for HMDB0034140 (Octyl 3-methylbutanoate)

3D MOL for HMDB0034140 (Octyl 3-methylbutanoate)

3D SDF for HMDB0034140 (Octyl 3-methylbutanoate)

3D-SDF for HMDB0034140 (Octyl 3-methylbutanoate)

PDB for HMDB0034140 (Octyl 3-methylbutanoate)

3D PDB for HMDB0034140 (Octyl 3-methylbutanoate)

SMILES for HMDB0034140 (Octyl 3-methylbutanoate)

INCHI for HMDB0034140 (Octyl 3-methylbutanoate)

Structure for HMDB0034140 (Octyl 3-methylbutanoate)

3D Structure for HMDB0034140 (Octyl 3-methylbutanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra