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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:44:00 UTC

Update Date

2023-02-21 17:27:51 UTC

HMDB ID

HMDB0040193

Secondary Accession Numbers

HMDB40193

Metabolite Identification

Common Name

Ethyl nonanoate

Description

Ethyl nonanoate, also known as ethyl pelargonate or fema 2447, is a fatty acid ethyl ester of nonanoic acid. It has a role as a metabolite. It derives from a nonanoic acid. Ethyl nonanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl nonanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.

Structure

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

HMDB0040193
     RDKit          3D
Ethyl nonanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -4.2288    1.4001   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487    1.0520    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -0.3632    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -0.6276   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167    0.2417   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    0.0972    1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -1.3210    1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511   -1.7484    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -0.8650    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309   -0.9972    0.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453    0.1408   -0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591    0.9752   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0557    0.2506   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768    2.1478   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2212    1.8931   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980    0.5027   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3339    1.1320    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    1.7940    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064   -1.0292    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -0.5745    1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -0.3539   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   -1.7044   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907    1.2955   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355   -0.0623   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172    0.7921    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    0.3647    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393   -1.9994    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -1.4621    2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -1.8420   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311   -2.7597    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487    1.7295   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358    1.5698   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8016    1.0278   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -0.3543   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985   -0.3425   -2.2448 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  1  0
  9 10  2  0
  9 11  1  0
 11 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
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END

HMDB0040193
     RDKit          3D
Ethyl nonanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -4.2288    1.4001   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487    1.0520    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -0.3632    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -0.6276   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167    0.2417   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    0.0972    1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -1.3210    1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511   -1.7484    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -0.8650    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309   -0.9972    0.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453    0.1408   -0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591    0.9752   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0557    0.2506   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768    2.1478   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2212    1.8931   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980    0.5027   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3339    1.1320    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    1.7940    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064   -1.0292    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -0.5745    1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -0.3539   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   -1.7044   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907    1.2955   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355   -0.0623   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172    0.7921    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    0.3647    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393   -1.9994    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -1.4621    2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -1.8420   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311   -2.7597    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487    1.7295   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358    1.5698   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8016    1.0278   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -0.3543   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985   -0.3425   -2.2448 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  1  0
  9 10  2  0
  9 11  1  0
 11 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
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       5.803  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.137  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.472  -5.541   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      17.806  -3.231   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   13                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13    4   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0040193
HETATM    1  C1  UNL     1      -4.229   1.400  -0.555  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.549   1.052   0.751  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.037  -0.363   0.775  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.029  -0.628  -0.313  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.817   0.242  -0.229  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.048   0.097   1.051  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.440  -1.321   1.243  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.351  -1.748   0.113  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.554  -0.865   0.024  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.531  -0.997   0.806  1.00  0.00           O  
HETATM   11  O2  UNL     1       2.645   0.141  -0.926  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.759   0.975  -1.025  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.056   0.251  -1.308  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.577   2.148  -1.062  1.00  0.00           H  
HETATM   15  H2  UNL     1      -5.221   1.893  -0.380  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.398   0.503  -1.183  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.334   1.132   1.550  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.775   1.794   1.034  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.906  -1.029   0.577  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.674  -0.574   1.779  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.544  -0.354  -1.281  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.789  -1.704  -0.418  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.091   1.295  -0.436  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.136  -0.062  -1.054  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.817   0.792   0.996  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.624   0.365   1.950  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.439  -1.999   1.209  1.00  0.00           H  
HETATM   28  H15 UNL     1       0.930  -1.462   2.202  1.00  0.00           H  
HETATM   29  H16 UNL     1       0.835  -1.842  -0.840  1.00  0.00           H  
HETATM   30  H17 UNL     1       1.731  -2.760   0.382  1.00  0.00           H  
HETATM   31  H18 UNL     1       3.549   1.730  -1.808  1.00  0.00           H  
HETATM   32  H19 UNL     1       3.936   1.570  -0.088  1.00  0.00           H  
HETATM   33  H20 UNL     1       5.802   1.028  -1.567  1.00  0.00           H  
HETATM   34  H21 UNL     1       5.382  -0.354  -0.462  1.00  0.00           H  
HETATM   35  H22 UNL     1       4.899  -0.343  -2.245  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   31   32
CONECT   13   33   34   35
END

HMDB0040193
     RDKit          3D
Ethyl nonanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -4.2288    1.4001   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487    1.0520    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -0.3632    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -0.6276   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167    0.2417   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    0.0972    1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -1.3210    1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511   -1.7484    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -0.8650    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309   -0.9972    0.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453    0.1408   -0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591    0.9752   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0557    0.2506   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768    2.1478   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2212    1.8931   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980    0.5027   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3339    1.1320    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    1.7940    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064   -1.0292    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -0.5745    1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -0.3539   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   -1.7044   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907    1.2955   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355   -0.0623   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172    0.7921    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    0.3647    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393   -1.9994    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -1.4621    2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -1.8420   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311   -2.7597    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487    1.7295   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358    1.5698   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8016    1.0278   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -0.3543   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985   -0.3425   -2.2448 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  1  0
  9 10  2  0
  9 11  1  0
 11 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
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl pelargonate	ChEBI
Nonanoic acid ethyl ester	ChEBI
Pelargonic acid ethyl ester	ChEBI
Ethyl pelargonic acid	Generator
Nonanoate ethyl ester	Generator
Pelargonate ethyl ester	Generator
Ethyl nonanoic acid	Generator
Ethyl N-nonanoate	HMDB
Ethyl nonylate	HMDB
FEMA 2447	HMDB
Nonanoic acid, ethyl ester	HMDB
Wine ether	HMDB

Chemical Formula

C₁₁H₂₂O₂

Average Molecular Weight

186.2912

Monoisotopic Molecular Weight

186.161979948

IUPAC Name

ethyl nonanoate

Traditional Name

ethyl nonanoate

CAS Registry Number

123-29-5

SMILES

CCCCCCCCC(=O)OCC

InChI Identifier

InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3

InChI Key

BYEVBITUADOIGY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty acid ethyl ester (CHEBI:87501 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040193)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040193)

Source

Endogenous

Endogenous (HMDB: HMDB0040193)

Plant

Plant (HMDB: HMDB0040193)

Animal

Animal (HMDB: HMDB0040193)

Exogenous

Food

Food (HMDB: HMDB0040193)

Beverage

Fermented beverage

Red wine (FooDB: FOOD00911)

Fruit

Tropical fruit

Prickly pear (FooDB: FOOD00440)

Pome

Asian pear (FooDB: FOOD00291)
Pomes (FooDB: FOOD00856)

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040193)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040193)

Cellular process

Cell signaling (HMDB: HMDB0040193)

Biochemical process

Lipid transport (HMDB: HMDB0040193)

Role

Biological role

Energy storage (HMDB: HMDB0040193)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040193)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0040193)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-44.5 °C	Not Available
Boiling Point	119.00 °C. @ 23.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.03 mg/mL at 25 °C	Not Available
LogP	4.352 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.026 g/L	ALOGPS
logP	4.45	ALOGPS
logP	3.65	ChemAxon
logS	-3.9	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	9	ChemAxon
Refractivity	54.39 m³·mol⁻¹	ChemAxon
Polarizability	23.76 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]+	146.682	31661259
DarkChem	[M-H]-	145.355	31661259
DeepCCS	[M+H]+	150.247	30932474
DeepCCS	[M-H]-	147.327	30932474
DeepCCS	[M-2H]-	184.573	30932474
DeepCCS	[M+Na]+	159.845	30932474
AllCCS	[M+H]+	149.1	32859911
AllCCS	[M+H-H2O]+	145.4	32859911
AllCCS	[M+NH4]+	152.5	32859911
AllCCS	[M+Na]+	153.5	32859911
AllCCS	[M-H]-	150.8	32859911
AllCCS	[M+Na-2H]-	152.4	32859911
AllCCS	[M+HCOO]-	154.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl nonanoate	CCCCCCCCC(=O)OCC	1512.6	Standard polar	33892256
Ethyl nonanoate	CCCCCCCCC(=O)OCC	1291.2	Standard non polar	33892256
Ethyl nonanoate	CCCCCCCCC(=O)OCC	1322.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Ethyl nonanoate EI-B (Non-derivatized)	splash10-000l-9100000000-486ab8e24881488c2e5e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ethyl nonanoate EI-B (Non-derivatized)	splash10-000l-9100000000-ec6b2f11765bff0f80ab	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ethyl nonanoate EI-B (Non-derivatized)	splash10-000l-9100000000-25aeab30af507c69c9d5	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ethyl nonanoate EI-B (Non-derivatized)	splash10-000l-9100000000-486ab8e24881488c2e5e	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ethyl nonanoate EI-B (Non-derivatized)	splash10-000l-9100000000-ec6b2f11765bff0f80ab	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ethyl nonanoate EI-B (Non-derivatized)	splash10-000l-9100000000-25aeab30af507c69c9d5	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl nonanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-08i3-9400000000-54bd47e0888bf968327b	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl nonanoate 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 nonanoate 10V, Positive-QTOF	splash10-000i-1900000000-999b4973d4156588eeb5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl nonanoate 20V, Positive-QTOF	splash10-0007-8900000000-0d53bdb4b67d14636196	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl nonanoate 40V, Positive-QTOF	splash10-052f-9000000000-20a3fc542dffa9890223	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl nonanoate 10V, Negative-QTOF	splash10-000i-1900000000-fb1aa4268d951259b1d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl nonanoate 20V, Negative-QTOF	splash10-000i-3900000000-928bfeba4d2ec52a4556	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl nonanoate 40V, Negative-QTOF	splash10-052p-9400000000-088b5a5a773b8767b669	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl nonanoate 10V, Positive-QTOF	splash10-059g-9400000000-b0a58eb27897c9e4d3bb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl nonanoate 20V, Positive-QTOF	splash10-0a4l-9000000000-2524b5249f366decca55	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl nonanoate 40V, Positive-QTOF	splash10-052f-9000000000-c9448c9f243adf7b761c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl nonanoate 10V, Negative-QTOF	splash10-000i-0900000000-3c18687e9d1be7a95d46	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl nonanoate 20V, Negative-QTOF	splash10-0079-0900000000-f97cb9a0d08f1e610d67	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl nonanoate 40V, Negative-QTOF	splash10-0006-9100000000-2975dedd27ce378825f6	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	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

FDB019905

KNApSAcK ID

C00050453

Chemspider ID

28991

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

31251

PDB ID

Not Available

ChEBI ID

87501

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1004912

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 nonanoate (HMDB0040193)

MOL for HMDB0040193 (Ethyl nonanoate)

3D MOL for HMDB0040193 (Ethyl nonanoate)

3D SDF for HMDB0040193 (Ethyl nonanoate)

3D-SDF for HMDB0040193 (Ethyl nonanoate)

PDB for HMDB0040193 (Ethyl nonanoate)

3D PDB for HMDB0040193 (Ethyl nonanoate)

SMILES for HMDB0040193 (Ethyl nonanoate)

INCHI for HMDB0040193 (Ethyl nonanoate)

Structure for HMDB0040193 (Ethyl nonanoate)

3D Structure for HMDB0040193 (Ethyl nonanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra