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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:19 UTC

Update Date

2023-02-21 17:22:17 UTC

HMDB ID

HMDB0032534

Secondary Accession Numbers

HMDB32534

Metabolite Identification

Common Name

trans-2-Hexenyl 2-methylbutyrate

Description

trans-2-Hexenyl 2-methylbutyrate 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 trans-2-Hexenyl 2-methylbutyrate.

Structure

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

HMDB0032534
     RDKit          3D
trans-2-Hexenyl 2-methylbutyrate
 33 32  0  0  0  0  0  0  0  0999 V2000
    5.5687    0.9777    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057    0.1559   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    0.5797    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   -0.2886   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -1.0808    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -1.9367   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -1.6522    0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250   -0.4536    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616    0.4898   -0.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706   -0.2830    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915   -1.2312    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895    1.1262    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910    1.5976   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932    0.3793   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    1.0966    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814    1.9340   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751    0.2094   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -0.8995   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909    1.6124   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    0.5979    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618   -0.2771   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -1.0915    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302   -1.9225   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381   -2.9922    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892   -0.4871    1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6390   -1.7671    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157   -1.9993   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864   -0.7270   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671    1.8577    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960    1.1690    1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5235    2.3409   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501    2.1449   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171    0.8203   -1.4455 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
 10 12  1  0
 12 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
 11 26  1  0
 11 27  1  0
 11 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

HMDB0032534
     RDKit          3D
trans-2-Hexenyl 2-methylbutyrate
 33 32  0  0  0  0  0  0  0  0999 V2000
    5.5687    0.9777    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057    0.1559   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    0.5797    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   -0.2886   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -1.0808    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -1.9367   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -1.6522    0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250   -0.4536    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616    0.4898   -0.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706   -0.2830    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915   -1.2312    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895    1.1262    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910    1.5976   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932    0.3793   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    1.0966    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814    1.9340   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751    0.2094   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -0.8995   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909    1.6124   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    0.5979    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618   -0.2771   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -1.0915    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302   -1.9225   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381   -2.9922    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892   -0.4871    1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6390   -1.7671    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157   -1.9993   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864   -0.7270   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671    1.8577    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960    1.1690    1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5235    2.3409   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501    2.1449   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171    0.8203   -1.4455 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
 10 12  1  0
 12 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
 11 26  1  0
 11 27  1  0
 11 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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       7.287  -1.127   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.954  -3.437   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621  -4.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.953  -2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.619  -3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.715  -2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.048  -3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4   10                                                       
CONECT    6    2    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0032534
HETATM    1  C1  UNL     1       5.569   0.978   0.106  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.406   0.156  -0.382  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.099   0.580   0.251  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.029  -0.289  -0.297  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.261  -1.081   0.441  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.204  -1.937  -0.117  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.082  -1.652   0.383  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.725  -0.454   0.266  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.162   0.490  -0.323  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.071  -0.283   0.833  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.092  -1.231   0.245  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.590   1.126   0.704  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.691   1.598  -0.711  1.00  0.00           C  
HETATM   14  H1  UNL     1       6.493   0.379  -0.086  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.487   1.097   1.195  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.681   1.934  -0.440  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.275   0.209  -1.473  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.616  -0.900  -0.112  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.891   1.612  -0.131  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.124   0.598   1.344  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.862  -0.277  -1.367  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.430  -1.092   1.513  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.230  -1.922  -1.240  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.438  -2.992   0.159  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.989  -0.487   1.932  1.00  0.00           H  
HETATM   26  H13 UNL     1      -4.639  -1.767   1.048  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.516  -1.999  -0.350  1.00  0.00           H  
HETATM   28  H15 UNL     1      -4.786  -0.727  -0.440  1.00  0.00           H  
HETATM   29  H16 UNL     1      -2.967   1.858   1.261  1.00  0.00           H  
HETATM   30  H17 UNL     1      -4.596   1.169   1.161  1.00  0.00           H  
HETATM   31  H18 UNL     1      -4.523   2.341  -0.764  1.00  0.00           H  
HETATM   32  H19 UNL     1      -2.750   2.145  -0.964  1.00  0.00           H  
HETATM   33  H20 UNL     1      -3.917   0.820  -1.446  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   12   25
CONECT   11   26   27   28
CONECT   12   13   29   30
CONECT   13   31   32   33
END

HMDB0032534
     RDKit          3D
trans-2-Hexenyl 2-methylbutyrate
 33 32  0  0  0  0  0  0  0  0999 V2000
    5.5687    0.9777    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057    0.1559   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    0.5797    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   -0.2886   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -1.0808    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -1.9367   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -1.6522    0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250   -0.4536    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616    0.4898   -0.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706   -0.2830    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915   -1.2312    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895    1.1262    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910    1.5976   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932    0.3793   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    1.0966    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814    1.9340   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751    0.2094   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -0.8995   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909    1.6124   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    0.5979    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618   -0.2771   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -1.0915    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302   -1.9225   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381   -2.9922    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892   -0.4871    1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6390   -1.7671    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157   -1.9993   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864   -0.7270   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671    1.8577    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960    1.1690    1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5235    2.3409   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501    2.1449   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171    0.8203   -1.4455 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
 10 12  1  0
 12 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
 11 26  1  0
 11 27  1  0
 11 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
trans-2-Hexenyl 2-methylbutyric acid	Generator
(e)-2-Hexenyl 2-methylbutyrate	HMDB
(e)-Hex-2-enyl 2-methylbutyrate	HMDB
trans-2-Hexenyl 2-methylbutanoate	HMDB

Chemical Formula

C₁₁H₂₀O₂

Average Molecular Weight

184.2753

Monoisotopic Molecular Weight

184.146329884

IUPAC Name

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

Traditional Name

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

CAS Registry Number

94089-01-7

SMILES

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

InChI Identifier

InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h7-8,10H,4-6,9H2,1-3H3/b8-7+

InChI Key

SXJKRFLZGRFPBD-BQYQJAHWSA-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

Organoleptic effect

Odor

Fruity

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0032534)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032534)

Source

Endogenous

Endogenous (HMDB: HMDB0032534)

Animal

Animal (HMDB: HMDB0032534)

Exogenous

Food

Food (HMDB: HMDB0032534)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032534)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032534)

Cellular process

Cell signaling (HMDB: HMDB0032534)

Biochemical process

Lipid transport (HMDB: HMDB0032534)

Role

Biological role

Energy storage (HMDB: HMDB0032534)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032534)

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	0.12 g/L	ALOGPS
logP	3.85	ALOGPS
logP	3.62	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-7.1	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	55.25 m³·mol⁻¹	ChemAxon
Polarizability	22.57 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]+	145.532	31661259
DarkChem	[M-H]-	143.147	31661259
DeepCCS	[M+H]+	147.635	30932474
DeepCCS	[M-H]-	144.946	30932474
DeepCCS	[M-2H]-	181.1	30932474
DeepCCS	[M+Na]+	156.638	30932474
AllCCS	[M+H]+	147.3	32859911
AllCCS	[M+H-H2O]+	143.6	32859911
AllCCS	[M+NH4]+	150.7	32859911
AllCCS	[M+Na]+	151.7	32859911
AllCCS	[M-H]-	148.2	32859911
AllCCS	[M+Na-2H]-	149.8	32859911
AllCCS	[M+HCOO]-	151.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
trans-2-Hexenyl 2-methylbutyrate	CCC\C=C\COC(=O)C(C)CC	1495.9	Standard polar	33892256
trans-2-Hexenyl 2-methylbutyrate	CCC\C=C\COC(=O)C(C)CC	1212.0	Standard non polar	33892256
trans-2-Hexenyl 2-methylbutyrate	CCC\C=C\COC(=O)C(C)CC	1267.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - trans-2-Hexenyl 2-methylbutyrate EI-B (Non-derivatized)	splash10-0a4i-9000000000-1fc04ce24b13844e373a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - trans-2-Hexenyl 2-methylbutyrate EI-B (Non-derivatized)	splash10-0a4i-9000000000-1fc04ce24b13844e373a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-2-Hexenyl 2-methylbutyrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-053i-9100000000-f6b99da6b71c7962ae1a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-2-Hexenyl 2-methylbutyrate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-2-Hexenyl 2-methylbutyrate 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 - trans-2-Hexenyl 2-methylbutyrate 10V, Positive-QTOF	splash10-000i-9800000000-97ad4a54cd3d1711157a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Hexenyl 2-methylbutyrate 20V, Positive-QTOF	splash10-001i-9000000000-faad96331353d755879e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Hexenyl 2-methylbutyrate 40V, Positive-QTOF	splash10-0a4u-9000000000-a74f75aed0a5e207462b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Hexenyl 2-methylbutyrate 10V, Negative-QTOF	splash10-001i-2900000000-b8ae2aa559e122a2be0f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Hexenyl 2-methylbutyrate 20V, Negative-QTOF	splash10-0ue9-6900000000-6fc93ddb650280c72041	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Hexenyl 2-methylbutyrate 40V, Negative-QTOF	splash10-0pc0-9100000000-13af1e06e514ae32b95f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Hexenyl 2-methylbutyrate 10V, Positive-QTOF	splash10-0a5i-9100000000-ff4cd7fd9d7a04d4b9a0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Hexenyl 2-methylbutyrate 20V, Positive-QTOF	splash10-052r-9000000000-3d828a33db67eef8ec12	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Hexenyl 2-methylbutyrate 40V, Positive-QTOF	splash10-0a4i-9000000000-09ec5dfb8bb68bc5b071	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Hexenyl 2-methylbutyrate 10V, Negative-QTOF	splash10-0f89-2900000000-0b1956571126f4479ec6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Hexenyl 2-methylbutyrate 20V, Negative-QTOF	splash10-0udi-3900000000-06c72e54a599bdedea2f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Hexenyl 2-methylbutyrate 40V, Negative-QTOF	splash10-0pb9-9200000000-6b9baa6113110df0969f	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

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

FDB010404

KNApSAcK ID

Not Available

Chemspider ID

4509339

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5352459

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 ]
(). EAFUS: Everything Added to Food in the United States.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for trans-2-Hexenyl 2-methylbutyrate (HMDB0032534)

MOL for HMDB0032534 (trans-2-Hexenyl 2-methylbutyrate)

3D MOL for HMDB0032534 (trans-2-Hexenyl 2-methylbutyrate)

3D SDF for HMDB0032534 (trans-2-Hexenyl 2-methylbutyrate)

3D-SDF for HMDB0032534 (trans-2-Hexenyl 2-methylbutyrate)

PDB for HMDB0032534 (trans-2-Hexenyl 2-methylbutyrate)

3D PDB for HMDB0032534 (trans-2-Hexenyl 2-methylbutyrate)

SMILES for HMDB0032534 (trans-2-Hexenyl 2-methylbutyrate)

INCHI for HMDB0032534 (trans-2-Hexenyl 2-methylbutyrate)

Structure for HMDB0032534 (trans-2-Hexenyl 2-methylbutyrate)

3D Structure for HMDB0032534 (trans-2-Hexenyl 2-methylbutyrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra