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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:06 UTC

Update Date

2023-02-21 17:21:52 UTC

HMDB ID

HMDB0032308

Secondary Accession Numbers

HMDB32308

Metabolite Identification

Common Name

(E)-3-Heptenyl 2-methylpropanoate

Description

(E)-3-Heptenyl 2-methylpropanoate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Based on a literature review very few articles have been published on (E)-3-Heptenyl 2-methylpropanoate.

Structure

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

HMDB0032308
     RDKit          3D
(E)-3-Heptenyl 2-methylpropanoate
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.8374    0.8911    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889    1.6351   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8102    0.6937   -1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852   -0.3539   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856   -0.5227   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -1.5776    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -0.9749    1.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   -0.2431    1.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193   -0.7420    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583   -1.9575    0.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    0.0254    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6375   -0.8218   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150    1.2654   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930    0.2070   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    0.3369    1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260    1.5944    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544    2.0650    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840    2.4163   -1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655    1.2771   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688    0.2290   -2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -1.0186    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579    0.1005   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901   -2.3600    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229   -2.0836    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088   -1.7889    2.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -0.2821    2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2359    0.3825    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6768   -1.8448   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6670   -0.3946   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879   -0.8541   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856    1.0539   -1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    1.9810    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881    1.6656   -0.9257 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  1  0
  9 10  2  0
  9 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
  7 25  1  0
  7 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

HMDB0032308
     RDKit          3D
(E)-3-Heptenyl 2-methylpropanoate
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.8374    0.8911    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889    1.6351   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8102    0.6937   -1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852   -0.3539   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856   -0.5227   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -1.5776    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -0.9749    1.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   -0.2431    1.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193   -0.7420    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583   -1.9575    0.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    0.0254    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6375   -0.8218   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150    1.2654   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930    0.2070   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    0.3369    1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260    1.5944    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544    2.0650    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840    2.4163   -1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655    1.2771   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688    0.2290   -2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -1.0186    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579    0.1005   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901   -2.3600    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229   -2.0836    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088   -1.7889    2.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -0.2821    2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2359    0.3825    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6768   -1.8448   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6670   -0.3946   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879   -0.8541   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856    1.0539   -1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    1.9810    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881    1.6656   -0.9257 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  1  0
  9 10  2  0
  9 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
  7 25  1  0
  7 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      -6.311   6.724   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.358   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.025  -0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.977   5.954   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.977   4.414   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.644   3.644   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.691   3.644   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.357   1.334   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    9                                                       
CONECT    9    8   13                                                       
CONECT   10    2    3   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0032308
HETATM    1  C1  UNL     1       4.837   0.891   0.165  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.689   1.635  -0.448  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.810   0.694  -1.245  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.285  -0.354  -0.338  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.986  -0.523  -0.146  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.450  -1.578   0.767  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.363  -0.975   1.876  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.467  -0.243   1.452  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.519  -0.742   0.708  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.458  -1.957   0.398  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.679   0.025   0.262  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.637  -0.822  -0.528  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.315   1.265  -0.524  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.293   0.207  -0.574  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.502   0.337   1.070  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.626   1.594   0.509  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.054   2.065   0.347  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.084   2.416  -1.148  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.966   1.277  -1.628  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.369   0.229  -2.088  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.982  -1.019   0.199  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.258   0.101  -0.647  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.090  -2.360   0.198  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.323  -2.084   1.231  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.609  -1.789   2.588  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.310  -0.282   2.430  1.00  0.00           H  
HETATM   27  H14 UNL     1      -4.236   0.383   1.168  1.00  0.00           H  
HETATM   28  H15 UNL     1      -4.677  -1.845  -0.081  1.00  0.00           H  
HETATM   29  H16 UNL     1      -5.667  -0.395  -0.393  1.00  0.00           H  
HETATM   30  H17 UNL     1      -4.388  -0.854  -1.611  1.00  0.00           H  
HETATM   31  H18 UNL     1      -2.586   1.054  -1.308  1.00  0.00           H  
HETATM   32  H19 UNL     1      -2.844   1.981   0.187  1.00  0.00           H  
HETATM   33  H20 UNL     1      -4.288   1.666  -0.926  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   25   26
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   13   27
CONECT   12   28   29   30
CONECT   13   31   32   33
END

HMDB0032308
     RDKit          3D
(E)-3-Heptenyl 2-methylpropanoate
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.8374    0.8911    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889    1.6351   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8102    0.6937   -1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852   -0.3539   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856   -0.5227   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -1.5776    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -0.9749    1.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   -0.2431    1.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193   -0.7420    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583   -1.9575    0.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    0.0254    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6375   -0.8218   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150    1.2654   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930    0.2070   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    0.3369    1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260    1.5944    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544    2.0650    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840    2.4163   -1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655    1.2771   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688    0.2290   -2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -1.0186    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579    0.1005   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901   -2.3600    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229   -2.0836    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088   -1.7889    2.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -0.2821    2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2359    0.3825    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6768   -1.8448   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6670   -0.3946   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879   -0.8541   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856    1.0539   -1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    1.9810    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881    1.6656   -0.9257 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  1  0
  9 10  2  0
  9 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
  7 25  1  0
  7 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
(e)-3-Heptenyl 2-methylpropanoic acid	Generator
Hept-3-enyl isobutyrate	HMDB
Propanoic acid, 2-methyl-, 3-hepten-1-yl ester	HMDB
Propanoic acid, 2-methyl-, 3-heptenyl ester	HMDB
trans-3-Heptenyl 2-methylpropanoate	HMDB
trans-3-Heptenyl isobutyrate	HMDB
(3E)-Hept-3-en-1-yl 2-methylpropanoic acid	Generator

Chemical Formula

C₁₁H₂₀O₂

Average Molecular Weight

184.2753

Monoisotopic Molecular Weight

184.146329884

IUPAC Name

(3E)-hept-3-en-1-yl 2-methylpropanoate

Traditional Name

(3E)-hept-3-en-1-yl 2-methylpropanoate

CAS Registry Number

207801-32-9

SMILES

CCC\C=C\CCOC(=O)C(C)C

InChI Identifier

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

InChI Key

RMOVDPSOWOBAKR-VOTSOKGWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0032308)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	231.00 to 233.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	19.61 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.826 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.098 g/L	ALOGPS
logP	3.89	ALOGPS
logP	3.46	ChemAxon
logS	-3.3	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	55.41 m³·mol⁻¹	ChemAxon
Polarizability	22.85 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]+	147.197	31661259
DarkChem	[M-H]-	142.691	31661259
DeepCCS	[M+H]+	147.087	30932474
DeepCCS	[M-H]-	144.069	30932474
DeepCCS	[M-2H]-	180.672	30932474
DeepCCS	[M+Na]+	156.21	30932474
AllCCS	[M+H]+	146.3	32859911
AllCCS	[M+H-H2O]+	142.6	32859911
AllCCS	[M+NH4]+	149.8	32859911
AllCCS	[M+Na]+	150.8	32859911
AllCCS	[M-H]-	148.3	32859911
AllCCS	[M+Na-2H]-	149.9	32859911
AllCCS	[M+HCOO]-	151.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-3-Heptenyl 2-methylpropanoate	CCC\C=C\CCOC(=O)C(C)C	1511.5	Standard polar	33892256
(E)-3-Heptenyl 2-methylpropanoate	CCC\C=C\CCOC(=O)C(C)C	1202.2	Standard non polar	33892256
(E)-3-Heptenyl 2-methylpropanoate	CCC\C=C\CCOC(=O)C(C)C	1259.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-3-Heptenyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xr-9000000000-60aff5978ca4365842e4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-3-Heptenyl 2-methylpropanoate 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 - (E)-3-Heptenyl 2-methylpropanoate 10V, Positive-QTOF	splash10-000i-7900000000-73dbdcb85a2ea08b484d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-Heptenyl 2-methylpropanoate 20V, Positive-QTOF	splash10-006t-9100000000-ecb82cb54d2d9b4ef8aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-Heptenyl 2-methylpropanoate 40V, Positive-QTOF	splash10-0596-9000000000-657b0c2f60fe3b1a8ccb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-Heptenyl 2-methylpropanoate 10V, Negative-QTOF	splash10-001i-4900000000-264d3d42a0329e721eec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-Heptenyl 2-methylpropanoate 20V, Negative-QTOF	splash10-000i-9200000000-d1746302ecb6c70dad29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-Heptenyl 2-methylpropanoate 40V, Negative-QTOF	splash10-000i-9000000000-5e9977384471909205c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-Heptenyl 2-methylpropanoate 10V, Negative-QTOF	splash10-001i-0900000000-083c7471c51fef8aa062	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-Heptenyl 2-methylpropanoate 20V, Negative-QTOF	splash10-000i-9300000000-32998d985ef83a722e2b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-Heptenyl 2-methylpropanoate 40V, Negative-QTOF	splash10-000i-9000000000-1483f610e710255385f6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-Heptenyl 2-methylpropanoate 10V, Positive-QTOF	splash10-060d-9000000000-f578901807b36b1f52f5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-Heptenyl 2-methylpropanoate 20V, Positive-QTOF	splash10-0avl-9000000000-78382ea8071f30d75434	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-Heptenyl 2-methylpropanoate 40V, Positive-QTOF	splash10-052f-9000000000-9e30c35812b3803fad73	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

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

FDB016732

KNApSAcK ID

Not Available

Chemspider ID

4941719

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6437137

PDB ID

Not Available

ChEBI ID

48944

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1036501

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (E)-3-Heptenyl 2-methylpropanoate (HMDB0032308)

MOL for HMDB0032308 ((E)-3-Heptenyl 2-methylpropanoate)

3D MOL for HMDB0032308 ((E)-3-Heptenyl 2-methylpropanoate)

3D SDF for HMDB0032308 ((E)-3-Heptenyl 2-methylpropanoate)

3D-SDF for HMDB0032308 ((E)-3-Heptenyl 2-methylpropanoate)

PDB for HMDB0032308 ((E)-3-Heptenyl 2-methylpropanoate)

3D PDB for HMDB0032308 ((E)-3-Heptenyl 2-methylpropanoate)

SMILES for HMDB0032308 ((E)-3-Heptenyl 2-methylpropanoate)

INCHI for HMDB0032308 ((E)-3-Heptenyl 2-methylpropanoate)

Structure for HMDB0032308 ((E)-3-Heptenyl 2-methylpropanoate)

3D Structure for HMDB0032308 ((E)-3-Heptenyl 2-methylpropanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra