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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:34:01 UTC

Update Date

2023-02-21 17:25:49 UTC

HMDB ID

HMDB0037329

Secondary Accession Numbers

HMDB37329

Metabolite Identification

Common Name

Ethyl 2-decenoate

Description

Ethyl 2-decenoate 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 Ethyl 2-decenoate.

Structure

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

HMDB0037329
     RDKit          3D
Ethyl 2-decenoate
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.8324   -1.1600    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862    0.0596   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794    1.2258   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972    1.0505   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672    0.0048    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371   -0.0516    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033   -0.3515   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.4197   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -0.2276    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -0.2886    0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944   -0.1095    1.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473   -0.5531   -0.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7682   -0.6154   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801    0.6610    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356   -2.0294   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8931   -1.5574    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -0.9741    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9706    0.3946   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844   -0.2218   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606    1.6674    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    2.0773   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945    2.0378    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564    0.9939   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -0.9925    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105    0.1359    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    0.9194    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604   -0.8560    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    0.4500   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -1.2922   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0870   -0.6257   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885   -0.0168    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962   -1.4980    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1105   -0.8114   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7514    0.5829    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252    1.4659   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463    0.9255   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END

HMDB0037329
     RDKit          3D
Ethyl 2-decenoate
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.8324   -1.1600    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862    0.0596   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794    1.2258   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972    1.0505   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672    0.0048    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371   -0.0516    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033   -0.3515   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.4197   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -0.2276    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -0.2886    0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944   -0.1095    1.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473   -0.5531   -0.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7682   -0.6154   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801    0.6610    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356   -2.0294   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8931   -1.5574    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -0.9741    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9706    0.3946   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844   -0.2218   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606    1.6674    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    2.0773   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945    2.0378    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564    0.9939   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -0.9925    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105    0.1359    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    0.9194    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604   -0.8560    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    0.4500   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -1.2922   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0870   -0.6257   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885   -0.0168    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962   -1.4980    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1105   -0.8114   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7514    0.5829    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252    1.4659   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463    0.9255   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  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  C   UNK     0      -8.008  -1.153   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.674  -0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.339  -1.153   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.005  -0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.670  -1.153   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.336  -0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.001  -1.153   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.333  -0.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.668  -1.153   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.002  -0.384   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.337  -1.153   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.002   1.158   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.674  -0.384   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.008  -1.158   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   13                                                       
CONECT   12   10                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0037329
HETATM    1  C1  UNL     1      -4.832  -1.160   0.230  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.886   0.060  -0.638  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.079   1.226  -0.206  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.597   1.050  -0.149  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.067   0.005   0.755  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.537  -0.052   0.787  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.003  -0.352  -0.578  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.462  -0.420  -0.530  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.101  -0.228   0.607  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.563  -0.289   0.690  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.194  -0.109   1.760  1.00  0.00           O  
HETATM   12  O2  UNL     1       4.347  -0.553  -0.433  1.00  0.00           O  
HETATM   13  C11 UNL     1       5.768  -0.615  -0.367  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.380   0.661   0.101  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.336  -2.029  -0.264  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.893  -1.557   0.419  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.471  -0.974   1.262  1.00  0.00           H  
HETATM   18  H4  UNL     1      -5.971   0.395  -0.667  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.684  -0.222  -1.705  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.461   1.667   0.756  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.244   2.077  -0.946  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.194   2.038   0.245  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.156   0.994  -1.178  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.345  -0.992   0.325  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.410   0.136   1.776  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.172   0.919   1.161  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.260  -0.856   1.486  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.258   0.450  -1.307  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.461  -1.292  -0.989  1.00  0.00           H  
HETATM   30  H16 UNL     1       2.087  -0.626  -1.400  1.00  0.00           H  
HETATM   31  H17 UNL     1       1.588  -0.017   1.533  1.00  0.00           H  
HETATM   32  H18 UNL     1       6.096  -1.498   0.238  1.00  0.00           H  
HETATM   33  H19 UNL     1       6.111  -0.811  -1.405  1.00  0.00           H  
HETATM   34  H20 UNL     1       6.751   0.583   1.143  1.00  0.00           H  
HETATM   35  H21 UNL     1       5.625   1.466  -0.020  1.00  0.00           H  
HETATM   36  H22 UNL     1       7.246   0.925  -0.524  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9    9   30
CONECT    9   10   31
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   32   33
CONECT   14   34   35   36
END

HMDB0037329
     RDKit          3D
Ethyl 2-decenoate
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.8324   -1.1600    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862    0.0596   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794    1.2258   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972    1.0505   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672    0.0048    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371   -0.0516    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033   -0.3515   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.4197   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -0.2276    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -0.2886    0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944   -0.1095    1.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473   -0.5531   -0.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7682   -0.6154   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801    0.6610    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356   -2.0294   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8931   -1.5574    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -0.9741    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9706    0.3946   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844   -0.2218   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606    1.6674    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    2.0773   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945    2.0378    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564    0.9939   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -0.9925    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105    0.1359    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    0.9194    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604   -0.8560    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    0.4500   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -1.2922   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0870   -0.6257   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885   -0.0168    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962   -1.4980    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1105   -0.8114   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7514    0.5829    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252    1.4659   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463    0.9255   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
trans-2-Decenoic acid ethyl ester	ChEBI
trans-2-Decenoate ethyl ester	Generator
Ethyl 2-decenoic acid	Generator
(e)-Ethyl 2-decenoate	HMDB
Ethyl (e)-2-decenoate	HMDB
Ethyl ester(2E)-2-decenoic acid	HMDB
Ethyl ester(e)-2-decenoic acid	HMDB
Ethyl trans-2-decenoate	HMDB
FEMA 3641	HMDB

Chemical Formula

C₁₂H₂₂O₂

Average Molecular Weight

198.3019

Monoisotopic Molecular Weight

198.161979948

IUPAC Name

ethyl (2E)-dec-2-enoate

Traditional Name

ethyl (2E)-dec-2-enoate

CAS Registry Number

7367-88-6

SMILES

CCCCCCC\C=C\C(=O)OCC

InChI Identifier

InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h10-11H,3-9H2,1-2H3/b11-10+

InChI Key

GNJARWZWODMTDR-ZHACJKMWSA-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
Alpha,beta-unsaturated carboxylic ester
Enoate 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 ethyl ester (CHEBI:87324 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0037329)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037329)

Source

Endogenous

Endogenous (HMDB: HMDB0037329)

Animal

Animal (HMDB: HMDB0037329)

Exogenous

Food

Food (HMDB: HMDB0037329)

Fruit

Pome

Pear (FooDB: FOOD00152)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037329)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037329)

Lipid metabolism pathway (HMDB: HMDB0037329)

Cellular process

Cell signaling (HMDB: HMDB0037329)

Biochemical process

Lipid transport (HMDB: HMDB0037329)

Role

Biological role

Energy source (HMDB: HMDB0037329)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037329)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037329)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	133.00 to 135.00 °C. @ 20.00 mm Hg	The Good Scents Company Information System
Water Solubility	5.5 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.863 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.007 g/L	ALOGPS
logP	4.98	ALOGPS
logP	4.32	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-6.8	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	9	ChemAxon
Refractivity	60.09 m³·mol⁻¹	ChemAxon
Polarizability	24.61 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]+	152.194	31661259
DarkChem	[M-H]-	149.903	31661259
DeepCCS	[M+H]+	153.653	30932474
DeepCCS	[M-H]-	150.148	30932474
DeepCCS	[M-2H]-	187.683	30932474
DeepCCS	[M+Na]+	163.054	30932474
AllCCS	[M+H]+	151.9	32859911
AllCCS	[M+H-H2O]+	148.2	32859911
AllCCS	[M+NH4]+	155.3	32859911
AllCCS	[M+Na]+	156.3	32859911
AllCCS	[M-H]-	154.1	32859911
AllCCS	[M+Na-2H]-	155.5	32859911
AllCCS	[M+HCOO]-	157.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl 2-decenoate	CCCCCCC\C=C\C(=O)OCC	1728.4	Standard polar	33892256
Ethyl 2-decenoate	CCCCCCC\C=C\C(=O)OCC	1417.4	Standard non polar	33892256
Ethyl 2-decenoate	CCCCCCC\C=C\C(=O)OCC	1475.1	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 - Ethyl 2-decenoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9500000000-41ea839c1f4719b01651	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 2-decenoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 2-decenoate 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 - Ethyl 2-decenoate 10V, Positive-QTOF	splash10-0002-1900000000-c31a53ffd745f49f4a75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-decenoate 20V, Positive-QTOF	splash10-0nmj-5900000000-b47eb3a8a4e396ad7e00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-decenoate 40V, Positive-QTOF	splash10-052f-9100000000-36d809067f966c8b2e41	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-decenoate 10V, Negative-QTOF	splash10-0f6t-1900000000-34bad8f0447640619081	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-decenoate 20V, Negative-QTOF	splash10-0f6t-3900000000-a8e9b487a760e5b8c681	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-decenoate 40V, Negative-QTOF	splash10-0f95-9600000000-a3af8a48a074d003731d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-decenoate 10V, Negative-QTOF	splash10-0udi-0900000000-439955a7a2adba8f9d88	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-decenoate 20V, Negative-QTOF	splash10-0fdk-1900000000-9e708b545d1d593d2cd8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-decenoate 40V, Negative-QTOF	splash10-014i-9200000000-fb876f81da1765ea868a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-decenoate 10V, Positive-QTOF	splash10-0k9t-9500000000-c9fff8066babb3c6f179	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-decenoate 20V, Positive-QTOF	splash10-0a4m-9100000000-b684a083e84518e25d3a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-decenoate 40V, Positive-QTOF	splash10-0006-9000000000-c4cde0c7dfd92671abd3	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

FDB016351

KNApSAcK ID

Not Available

Chemspider ID

4576425

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5463904

PDB ID

Not Available

ChEBI ID

87324

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1029361

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 Ethyl 2-decenoate (HMDB0037329)

MOL for HMDB0037329 (Ethyl 2-decenoate)

3D MOL for HMDB0037329 (Ethyl 2-decenoate)

3D SDF for HMDB0037329 (Ethyl 2-decenoate)

3D-SDF for HMDB0037329 (Ethyl 2-decenoate)

PDB for HMDB0037329 (Ethyl 2-decenoate)

3D PDB for HMDB0037329 (Ethyl 2-decenoate)

SMILES for HMDB0037329 (Ethyl 2-decenoate)

INCHI for HMDB0037329 (Ethyl 2-decenoate)

Structure for HMDB0037329 (Ethyl 2-decenoate)

3D Structure for HMDB0037329 (Ethyl 2-decenoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra