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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 21:17:03 UTC

Update Date

2023-02-21 17:25:17 UTC

HMDB ID

HMDB0036228

Secondary Accession Numbers

HMDB36228

Metabolite Identification

Common Name

2-Methylpropyl hexanoate

Description

2-Methylpropyl hexanoate, also known as isobutyl caproate, 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 2-Methylpropyl hexanoate.

Structure

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

HMDB0036228
     RDKit          3D
2-Methylpropyl hexanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.0499    1.0227   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886   -0.4862   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -0.9942    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388   -0.3879    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -0.8352    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -0.2737    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -0.5492    2.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    0.5778    0.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287    1.1039    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342    0.0987    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404    0.8791    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882   -0.6930   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    1.4698   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625    1.3529   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938    1.4039    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890   -0.8368   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9745   -0.9500   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826   -0.6909    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008   -2.1076    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696    0.7106    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946   -0.6575   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135   -0.5136    2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029   -1.9484    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    1.7457   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3074    1.7669    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775   -0.5434    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3881    0.1540    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635    1.4448   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655    1.5356    1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319   -0.6001   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652   -0.4068   -1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -1.7919   -0.8032 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

HMDB0036228
     RDKit          3D
2-Methylpropyl hexanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.0499    1.0227   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886   -0.4862   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -0.9942    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388   -0.3879    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -0.8352    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -0.2737    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -0.5492    2.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    0.5778    0.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287    1.1039    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342    0.0987    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404    0.8791    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882   -0.6930   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    1.4698   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625    1.3529   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938    1.4039    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890   -0.8368   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9745   -0.9500   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826   -0.6909    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008   -2.1076    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696    0.7106    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946   -0.6575   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135   -0.5136    2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029   -1.9484    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    1.7457   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3074    1.7669    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775   -0.5434    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3881    0.1540    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635    1.4448   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655    1.5356    1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319   -0.6001   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652   -0.4068   -1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -1.7919   -0.8032 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.622   1.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.955   2.667   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    9   12                                                       
CONECT    9    2    3    8                                                  
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0036228
HETATM    1  C1  UNL     1       4.050   1.023  -0.965  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.989  -0.486  -1.025  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.223  -0.994   0.198  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.839  -0.388   0.130  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.002  -0.835   1.307  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.350  -0.274   1.286  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.153  -0.549   2.184  1.00  0.00           O  
HETATM    8  O2  UNL     1      -0.837   0.578   0.307  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.129   1.104   0.302  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.234   0.099   0.258  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.540   0.879   0.260  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.188  -0.693  -1.018  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.268   1.470  -1.604  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.063   1.353  -1.262  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.894   1.404   0.081  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.389  -0.837  -1.904  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.974  -0.950  -1.113  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.783  -0.691   1.101  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.201  -2.108   0.131  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.970   0.711   0.165  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.395  -0.657  -0.832  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.514  -0.514   2.237  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.903  -1.948   1.273  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.225   1.746  -0.603  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.307   1.767   1.179  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.278  -0.543   1.161  1.00  0.00           H  
HETATM   27  H15 UNL     1      -5.388   0.154   0.369  1.00  0.00           H  
HETATM   28  H16 UNL     1      -4.664   1.445  -0.665  1.00  0.00           H  
HETATM   29  H17 UNL     1      -4.566   1.536   1.172  1.00  0.00           H  
HETATM   30  H18 UNL     1      -4.132  -0.600  -1.615  1.00  0.00           H  
HETATM   31  H19 UNL     1      -2.365  -0.407  -1.692  1.00  0.00           H  
HETATM   32  H20 UNL     1      -3.099  -1.792  -0.803  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   24   25
CONECT   10   11   12   26
CONECT   11   27   28   29
CONECT   12   30   31   32
END

HMDB0036228
     RDKit          3D
2-Methylpropyl hexanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.0499    1.0227   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886   -0.4862   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -0.9942    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388   -0.3879    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -0.8352    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -0.2737    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -0.5492    2.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    0.5778    0.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287    1.1039    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342    0.0987    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404    0.8791    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882   -0.6930   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    1.4698   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625    1.3529   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938    1.4039    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890   -0.8368   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9745   -0.9500   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826   -0.6909    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008   -2.1076    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696    0.7106    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946   -0.6575   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135   -0.5136    2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029   -1.9484    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    1.7457   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3074    1.7669    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775   -0.5434    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3881    0.1540    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635    1.4448   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655    1.5356    1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319   -0.6001   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652   -0.4068   -1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -1.7919   -0.8032 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hexanoic acid 2-methylpropyl ester	ChEBI
Isobutyl caproate	ChEBI
Hexanoate 2-methylpropyl ester	Generator
Isobutyl caproic acid	Generator
2-Methylpropyl hexanoic acid	Generator
2-Methyl-1-propyl caproate	HMDB
FEMA 2202	HMDB
Hexanoic acid, 2-methylpropyl ester	HMDB
Hexanoic acid, isobutyl ester	HMDB
iso-Butyl N-hexanoate	HMDB
Isobutyl hexanoate	HMDB
N-Caproic acid isobutyl ester	HMDB

Chemical Formula

C₁₀H₂₀O₂

Average Molecular Weight

172.2646

Monoisotopic Molecular Weight

172.146329884

IUPAC Name

2-methylpropyl hexanoate

Traditional Name

2-methylpropyl hexanoate

CAS Registry Number

105-79-3

SMILES

CCCCCC(=O)OCC(C)C

InChI Identifier

InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3

InChI Key

UXUPPWPIGVTVQI-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

fatty acid ester (CHEBI:87421 )

Ontology

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Feces (HMDB: HMDB0036228)
Urine (HMDB: HMDB0036228)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036228)

Source

Endogenous

Endogenous (HMDB: HMDB0036228)

Plant

Plant (HMDB: HMDB0036228)

Animal

Animal (HMDB: HMDB0036228)

Exogenous

Food

Food (HMDB: HMDB0036228)

Herb and spice

Spice

Pepper (Spice) (FooDB: FOOD00139)

Fruit

Pome

Asian pear (FooDB: FOOD00291)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036228)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036228)

Cellular process

Cell signaling (HMDB: HMDB0036228)

Biochemical process

Lipid transport (HMDB: HMDB0036228)

Role

Biological role

Energy storage (HMDB: HMDB0036228)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036228)

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	0.17 g/L	ALOGPS
logP	3.65	ALOGPS
logP	3.2	ChemAxon
logS	-3	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	7	ChemAxon
Refractivity	49.59 m³·mol⁻¹	ChemAxon
Polarizability	21.17 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]+	143.293	31661259
DarkChem	[M-H]-	139.997	31661259
DeepCCS	[M+H]+	146.615	30932474
DeepCCS	[M-H]-	143.016	30932474
DeepCCS	[M-2H]-	180.584	30932474
DeepCCS	[M+Na]+	156.063	30932474
AllCCS	[M+H]+	143.6	32859911
AllCCS	[M+H-H2O]+	139.9	32859911
AllCCS	[M+NH4]+	147.1	32859911
AllCCS	[M+Na]+	148.1	32859911
AllCCS	[M-H]-	145.4	32859911
AllCCS	[M+Na-2H]-	147.3	32859911
AllCCS	[M+HCOO]-	149.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methylpropyl hexanoate	CCCCCC(=O)OCC(C)C	1368.2	Standard polar	33892256
2-Methylpropyl hexanoate	CCCCCC(=O)OCC(C)C	1124.2	Standard non polar	33892256
2-Methylpropyl hexanoate	CCCCCC(=O)OCC(C)C	1168.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropyl hexanoate EI-B (Non-derivatized)	splash10-0a4m-9100000000-83cdb3222e6258087562	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropyl hexanoate EI-B (Non-derivatized)	splash10-0a4m-9000000000-2cad1057395421f637d5	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropyl hexanoate EI-B (Non-derivatized)	splash10-0a4m-9100000000-83cdb3222e6258087562	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropyl hexanoate EI-B (Non-derivatized)	splash10-0a4m-9000000000-2cad1057395421f637d5	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylpropyl hexanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4m-9100000000-a8e36c9c89d08520f9af	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylpropyl hexanoate 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 - 2-Methylpropyl hexanoate 10V, Positive-QTOF	splash10-0ab9-9600000000-f734de850becb38fc513	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl hexanoate 20V, Positive-QTOF	splash10-0a4i-9000000000-4d34639d3209ae6fe836	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl hexanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-2364084f8fb6b0fd98fc	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl hexanoate 10V, Negative-QTOF	splash10-00dj-7900000000-54c0ce3f2ad77db61646	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl hexanoate 20V, Negative-QTOF	splash10-00xs-9500000000-682bfea34bf9db6accf0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl hexanoate 40V, Negative-QTOF	splash10-0597-9100000000-c36d88fec91b8d5cc4cb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl hexanoate 10V, Positive-QTOF	splash10-0a4i-9100000000-de60abec08e0f52e00f5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl hexanoate 20V, Positive-QTOF	splash10-0a4i-9000000000-cc3fb33a5db698a96b16	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl hexanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-6970b068d9092f487c04	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl hexanoate 10V, Negative-QTOF	splash10-0002-9000000000-9ba6708859b992304dba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl hexanoate 20V, Negative-QTOF	splash10-002b-9000000000-50b54676a94ad671c599	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl hexanoate 40V, Negative-QTOF	splash10-0002-9000000000-60ec3ea3773d01092fe8	2021-09-22	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

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Autism	24130822	details

Associated Disorders and Diseases

Disease References

Autism
De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]

Associated OMIM IDs

209850 (Autism)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015086

KNApSAcK ID

Not Available

Chemspider ID

7487

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7775

PDB ID

Not Available

ChEBI ID

87421

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 ]
(). 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 2-Methylpropyl hexanoate (HMDB0036228)

MOL for HMDB0036228 (2-Methylpropyl hexanoate)

3D MOL for HMDB0036228 (2-Methylpropyl hexanoate)

3D SDF for HMDB0036228 (2-Methylpropyl hexanoate)

3D-SDF for HMDB0036228 (2-Methylpropyl hexanoate)

PDB for HMDB0036228 (2-Methylpropyl hexanoate)

3D PDB for HMDB0036228 (2-Methylpropyl hexanoate)

SMILES for HMDB0036228 (2-Methylpropyl hexanoate)

INCHI for HMDB0036228 (2-Methylpropyl hexanoate)

Structure for HMDB0036228 (2-Methylpropyl hexanoate)

3D Structure for HMDB0036228 (2-Methylpropyl hexanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra