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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:33:31 UTC

Update Date

2023-02-21 17:26:26 UTC

HMDB ID

HMDB0038274

Secondary Accession Numbers

HMDB38274

Metabolite Identification

Common Name

2-Hexenyl isovalerate

Description

2-Hexenyl isovalerate, also known as fema 3930, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 2-Hexenyl isovalerate.

Structure

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

HMDB0038274
     RDKit          3D
2-Hexenyl isovalerate
 33 32  0  0  0  0  0  0  0  0999 V2000
    5.4861   -0.3726   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252    0.1357    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    1.0593    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.2771    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612    0.0581    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -0.7269    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451    0.0861    0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -0.3749   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462   -1.5702   -0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155    0.5611   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975   -0.0733   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2804    1.0012   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170   -1.1737    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939   -0.8768   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098   -1.0675   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537    0.5412   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1296    0.6968    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070   -0.7018    1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719    1.4446    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795    1.8840   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -0.1459   -0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157    0.4826    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584   -1.6609    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278   -0.9891   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936    1.4720   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594    0.8953    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173   -0.4954   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0701    0.7545    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8684    1.9849   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6942    1.1166   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7011   -1.4190    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5510   -0.7350    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -2.0680    0.2519 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
  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
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END

HMDB0038274
     RDKit          3D
2-Hexenyl isovalerate
 33 32  0  0  0  0  0  0  0  0999 V2000
    5.4861   -0.3726   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252    0.1357    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    1.0593    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.2771    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612    0.0581    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -0.7269    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451    0.0861    0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -0.3749   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462   -1.5702   -0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155    0.5611   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975   -0.0733   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2804    1.0012   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170   -1.1737    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939   -0.8768   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098   -1.0675   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537    0.5412   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1296    0.6968    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070   -0.7018    1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719    1.4446    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795    1.8840   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -0.1459   -0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157    0.4826    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584   -1.6609    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278   -0.9891   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936    1.4720   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594    0.8953    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173   -0.4954   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0701    0.7545    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8684    1.9849   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6942    1.1166   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7011   -1.4190    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5510   -0.7350    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -2.0680    0.2519 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
  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
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  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      -4.771   4.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.898  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.565  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.437   3.286   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.437   1.746   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.104   0.976   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   10                                                            
CONECT    3   10                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   13                                                       
CONECT    9   10   11                                                       
CONECT   10    2    3    9                                                  
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13    8   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0038274
HETATM    1  C1  UNL     1       5.486  -0.373  -0.900  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.225   0.136   0.502  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.015   1.059   0.516  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.857   0.277   0.037  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.761   0.058   0.748  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.616  -0.727   0.250  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.545   0.086   0.235  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.776  -0.375  -0.183  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.846  -1.570  -0.563  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.916   0.561  -0.156  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.197  -0.073  -0.639  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.280   1.001  -0.556  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.617  -1.174   0.315  1.00  0.00           C  
HETATM   14  H1  UNL     1       6.494  -0.877  -0.854  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.710  -1.068  -1.221  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.554   0.541  -1.548  1.00  0.00           H  
HETATM   17  H4  UNL     1       6.130   0.697   0.810  1.00  0.00           H  
HETATM   18  H5  UNL     1       5.107  -0.702   1.194  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.872   1.445   1.541  1.00  0.00           H  
HETATM   20  H7  UNL     1       4.180   1.884  -0.206  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.904  -0.146  -0.957  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.716   0.483   1.744  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.458  -1.661   0.823  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.828  -0.989  -0.821  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.694   1.472  -0.748  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.059   0.895   0.887  1.00  0.00           H  
HETATM   27  H14 UNL     1      -4.117  -0.495  -1.644  1.00  0.00           H  
HETATM   28  H15 UNL     1      -6.070   0.754   0.154  1.00  0.00           H  
HETATM   29  H16 UNL     1      -4.868   1.985  -0.278  1.00  0.00           H  
HETATM   30  H17 UNL     1      -5.694   1.117  -1.591  1.00  0.00           H  
HETATM   31  H18 UNL     1      -5.701  -1.419   0.133  1.00  0.00           H  
HETATM   32  H19 UNL     1      -4.551  -0.735   1.345  1.00  0.00           H  
HETATM   33  H20 UNL     1      -3.980  -2.068   0.252  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5    5   21
CONECT    5    6   22
CONECT    6    7   23   24
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   25   26
CONECT   11   12   13   27
CONECT   12   28   29   30
CONECT   13   31   32   33
END

HMDB0038274
     RDKit          3D
2-Hexenyl isovalerate
 33 32  0  0  0  0  0  0  0  0999 V2000
    5.4861   -0.3726   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252    0.1357    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    1.0593    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.2771    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612    0.0581    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -0.7269    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451    0.0861    0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -0.3749   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462   -1.5702   -0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155    0.5611   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975   -0.0733   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2804    1.0012   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170   -1.1737    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939   -0.8768   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098   -1.0675   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537    0.5412   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1296    0.6968    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070   -0.7018    1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719    1.4446    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795    1.8840   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -0.1459   -0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157    0.4826    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584   -1.6609    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278   -0.9891   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936    1.4720   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594    0.8953    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173   -0.4954   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0701    0.7545    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8684    1.9849   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6942    1.1166   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7011   -1.4190    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5510   -0.7350    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -2.0680    0.2519 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
  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
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E)-Hex-2-en-1-yl 3-methylbutanoate	ChEBI
(2E)-Hex-2-en-1-yl 3-methylbutyrate	ChEBI
(2E)-Hex-2-en-1-yl isovalerate	ChEBI
(2E)-Hex-2-enyl 3-methylbutyrate	ChEBI
(2E)-Hex-2-enyl isovalerate	ChEBI
(e)-2-Hexenyl 3-methylbutyrate	ChEBI
(e)-2-Hexenyl isovalerate	ChEBI
(e)-Hex-2-en-1-yl 3-methylbutanoate	ChEBI
(e)-Hex-2-en-1-yl 3-methylbutyrate	ChEBI
(e)-Hex-2-en-1-yl isovalerate	ChEBI
(e)-Hex-2-enyl 3-methylbutyrate	ChEBI
(e)-Hex-2-enyl isovalerate	ChEBI
FEMA 3930	ChEBI
Isovaleric acid trans-2-hexen-1-yl ester	ChEBI
trans-2-Hexenyl isovalerate	ChEBI
trans-Hex-2-en-1-yl 3-methylbutyrate	ChEBI
trans-Hex-2-en-1-yl isovalerate	ChEBI
trans-Hex-2-enyl 3-methylbutyrate	ChEBI
trans-Hex-2-enyl isovalerate	ChEBI
(2E)-Hex-2-en-1-yl 3-methylbutanoic acid	Generator
(2E)-Hex-2-en-1-yl 3-methylbutyric acid	Generator
(2E)-Hex-2-en-1-yl isovaleric acid	Generator
(2E)-Hex-2-enyl 3-methylbutyric acid	Generator
(2E)-Hex-2-enyl isovaleric acid	Generator
(e)-2-Hexenyl 3-methylbutyric acid	Generator
(e)-2-Hexenyl isovaleric acid	Generator
(e)-Hex-2-en-1-yl 3-methylbutanoic acid	Generator
(e)-Hex-2-en-1-yl 3-methylbutyric acid	Generator
(e)-Hex-2-en-1-yl isovaleric acid	Generator
(e)-Hex-2-enyl 3-methylbutyric acid	Generator
(e)-Hex-2-enyl isovaleric acid	Generator
Isovalerate trans-2-hexen-1-yl ester	Generator
trans-2-Hexenyl isovaleric acid	Generator
trans-Hex-2-en-1-yl 3-methylbutyric acid	Generator
trans-Hex-2-en-1-yl isovaleric acid	Generator
trans-Hex-2-enyl 3-methylbutyric acid	Generator
trans-Hex-2-enyl isovaleric acid	Generator
2-Hexenyl isovaleric acid	Generator
(2E)-2-Hexenyl 3-methylbutanoate	HMDB
3-Methyl-2-hexenyl ester(e)-butanoic acid	HMDB
Butanoic acid, 3-methyl-, (2E)-2-hexen-1-yl ester	HMDB
Butanoic acid, 3-methyl-, (2E)-2-hexenyl ester	HMDB

Chemical Formula

C₁₁H₂₀O₂

Average Molecular Weight

184.2753

Monoisotopic Molecular Weight

184.146329884

IUPAC Name

(2E)-hex-2-en-1-yl 3-methylbutanoate

Traditional Name

(2E)-hex-2-en-1-yl 3-methylbutanoate

CAS Registry Number

68698-59-9

SMILES

CCC\C=C\COC(=O)CC(C)C

InChI Identifier

InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+

InChI Key

SAVRWHQEMHIAEB-VOTSOKGWSA-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

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038274)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038274)

Source

Endogenous

Endogenous (HMDB: HMDB0038274)

Animal

Animal (HMDB: HMDB0038274)

Exogenous

Food

Food (HMDB: HMDB0038274)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038274)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038274)

Lipid metabolism pathway (HMDB: HMDB0038274)

Cellular process

Cell signaling (HMDB: HMDB0038274)

Biochemical process

Lipid transport (HMDB: HMDB0038274)

Role

Biological role

Energy source (HMDB: HMDB0038274)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038274)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0038274)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	105.00 °C. @ 20.00 mm Hg	The Good Scents Company Information System
Water Solubility	19.61 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.990 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	3.77	ALOGPS
logP	3.36	ChemAxon
logS	-3.2	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	55.23 m³·mol⁻¹	ChemAxon
Polarizability	22.49 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]+	146.506	31661259
DarkChem	[M-H]-	143.341	31661259
DeepCCS	[M+H]+	149.562	30932474
DeepCCS	[M-H]-	146.78	30932474
DeepCCS	[M-2H]-	183.039	30932474
DeepCCS	[M+Na]+	158.577	30932474
AllCCS	[M+H]+	146.7	32859911
AllCCS	[M+H-H2O]+	143.0	32859911
AllCCS	[M+NH4]+	150.1	32859911
AllCCS	[M+Na]+	151.1	32859911
AllCCS	[M-H]-	147.9	32859911
AllCCS	[M+Na-2H]-	149.6	32859911
AllCCS	[M+HCOO]-	151.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hexenyl isovalerate	CCC\C=C\COC(=O)CC(C)C	1486.1	Standard polar	33892256
2-Hexenyl isovalerate	CCC\C=C\COC(=O)CC(C)C	1218.0	Standard non polar	33892256
2-Hexenyl isovalerate	CCC\C=C\COC(=O)CC(C)C	1276.9	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-Hexenyl isovalerate EI-B (Non-derivatized)	splash10-0a4r-9000000000-c29f2a3ae9937e010b9a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Hexenyl isovalerate EI-B (Non-derivatized)	splash10-0a4r-9000000000-c29f2a3ae9937e010b9a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexenyl isovalerate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-9100000000-9f64947eb6b02554d339	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexenyl isovalerate 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-Hexenyl isovalerate 10V, Positive-QTOF	splash10-000i-9700000000-73e5f5106920af64f7d4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl isovalerate 20V, Positive-QTOF	splash10-001i-9000000000-df2bc60039873638d80b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl isovalerate 40V, Positive-QTOF	splash10-052f-9000000000-d08873f40209446fb537	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl isovalerate 10V, Negative-QTOF	splash10-001i-8900000000-c3fec4f462fff5821748	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl isovalerate 20V, Negative-QTOF	splash10-0f89-9600000000-7d5937425e611e8d6ce3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl isovalerate 40V, Negative-QTOF	splash10-053r-9100000000-507b68d1e55654c2c361	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl isovalerate 10V, Negative-QTOF	splash10-000t-9600000000-6b164eb5b8eadc25b2a4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl isovalerate 20V, Negative-QTOF	splash10-0ue9-7900000000-53a01a5a6eac2cd61f8c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl isovalerate 40V, Negative-QTOF	splash10-00kf-9000000000-f58f3d0853080dbe0892	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl isovalerate 10V, Positive-QTOF	splash10-0543-9000000000-1e1d33f74d2276785f7a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl isovalerate 20V, Positive-QTOF	splash10-0a4u-9000000000-0dc74ed5847dcec2149f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl isovalerate 40V, Positive-QTOF	splash10-052f-9000000000-d900a31f22b7223d9dfe	2021-09-24	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

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

FDB017572

KNApSAcK ID

Not Available

Chemspider ID

4509340

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5352460

PDB ID

Not Available

ChEBI ID

172052

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1026911

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-Hexenyl isovalerate (HMDB0038274)

MOL for HMDB0038274 (2-Hexenyl isovalerate)

3D MOL for HMDB0038274 (2-Hexenyl isovalerate)

3D SDF for HMDB0038274 (2-Hexenyl isovalerate)

3D-SDF for HMDB0038274 (2-Hexenyl isovalerate)

PDB for HMDB0038274 (2-Hexenyl isovalerate)

3D PDB for HMDB0038274 (2-Hexenyl isovalerate)

SMILES for HMDB0038274 (2-Hexenyl isovalerate)

INCHI for HMDB0038274 (2-Hexenyl isovalerate)

Structure for HMDB0038274 (2-Hexenyl isovalerate)

3D Structure for HMDB0038274 (2-Hexenyl isovalerate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra