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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:42:36 UTC

Update Date

2023-02-21 17:27:48 UTC

HMDB ID

HMDB0040166

Secondary Accession Numbers

HMDB40166

Metabolite Identification

Common Name

Decyl acetate

Description

Decyl acetate, also known as decyl acetic acid, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Decyl acetate.

Structure

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

HMDB0040166
     RDKit          3D
Decyl acetate
 38 37  0  0  0  0  0  0  0  0999 V2000
    4.4911    2.0878    0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329    0.7199    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880   -0.3156    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597   -0.1511    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444   -1.1406   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982   -0.9436    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289   -1.9314   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -2.0365   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8190   -0.9662   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734    0.3430    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948    1.3017   -0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141    1.1677    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539    2.1777   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3034    0.1454    0.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632    2.8785    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490    2.0813   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.3021    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056    0.5904    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882    0.5931    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5600   -1.3344    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   -0.1634   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -0.2382    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    0.8980    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -0.9227   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156   -2.1468   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   -1.2562    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448    0.0963    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336   -1.8455   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314   -2.9508   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722   -3.0425   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594   -2.2274    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763   -0.8245   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8636   -1.3624   -0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    0.2890    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884    0.8016   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5900    2.2928    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5263    3.1767   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6207    1.8565   -1.0720 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  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
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
M  END

HMDB0040166
     RDKit          3D
Decyl acetate
 38 37  0  0  0  0  0  0  0  0999 V2000
    4.4911    2.0878    0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329    0.7199    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880   -0.3156    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597   -0.1511    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444   -1.1406   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982   -0.9436    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289   -1.9314   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -2.0365   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8190   -0.9662   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734    0.3430    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948    1.3017   -0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141    1.1677    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539    2.1777   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3034    0.1454    0.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632    2.8785    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490    2.0813   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.3021    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056    0.5904    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882    0.5931    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5600   -1.3344    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   -0.1634   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -0.2382    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    0.8980    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -0.9227   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156   -2.1468   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   -1.2562    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448    0.0963    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336   -1.8455   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314   -2.9508   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722   -3.0425   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594   -2.2274    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763   -0.8245   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8636   -1.3624   -0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    0.2890    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884    0.8016   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5900    2.2928    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5263    3.1767   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6207    1.8565   -1.0720 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  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
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  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     -11.344  -5.898   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.661  -5.898   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.010  -6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.676  -5.898   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.343  -6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.009  -5.898   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.675  -6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.342  -5.898   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.008  -6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.674  -5.898   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.659  -6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.327  -6.668   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.327  -8.208   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.993  -5.898   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   12                                                            
CONECT    3    1    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                                                       
CONECT   11   10   14                                                       
CONECT   12    2   13   14                                                  
CONECT   13   12                                                            
CONECT   14   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0040166
HETATM    1  C1  UNL     1       4.491   2.088   0.400  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.033   0.720   0.748  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.188  -0.316   0.002  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.760  -0.151   0.471  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.844  -1.141  -0.218  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.398  -0.944   0.284  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.429  -1.931  -0.423  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.870  -2.036  -0.182  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.819  -0.966  -0.547  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.573   0.343   0.081  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.595   1.302  -0.237  1.00  0.00           O  
HETATM   12  C11 UNL     1      -4.914   1.168   0.077  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.954   2.178  -0.267  1.00  0.00           C  
HETATM   14  O2  UNL     1      -5.303   0.145   0.691  1.00  0.00           O  
HETATM   15  H1  UNL     1       5.263   2.879   0.542  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.149   2.081  -0.659  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.647   2.302   1.088  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.906   0.590   1.842  1.00  0.00           H  
HETATM   19  H5  UNL     1       6.088   0.593   0.417  1.00  0.00           H  
HETATM   20  H6  UNL     1       4.560  -1.334   0.218  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.246  -0.163  -1.086  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.731  -0.238   1.565  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.454   0.898   0.213  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.869  -0.923  -1.302  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.216  -2.147  -0.020  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.474  -1.256   1.378  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.145   0.096   0.301  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.234  -1.846  -1.554  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.031  -2.951  -0.201  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.272  -3.042  -0.598  1.00  0.00           H  
HETATM   31  H17 UNL     1      -2.059  -2.227   0.947  1.00  0.00           H  
HETATM   32  H18 UNL     1      -2.876  -0.825  -1.674  1.00  0.00           H  
HETATM   33  H19 UNL     1      -3.864  -1.362  -0.298  1.00  0.00           H  
HETATM   34  H20 UNL     1      -2.306   0.289   1.117  1.00  0.00           H  
HETATM   35  H21 UNL     1      -1.688   0.802  -0.487  1.00  0.00           H  
HETATM   36  H22 UNL     1      -6.590   2.293   0.655  1.00  0.00           H  
HETATM   37  H23 UNL     1      -5.526   3.177  -0.456  1.00  0.00           H  
HETATM   38  H24 UNL     1      -6.621   1.856  -1.072  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   30   31
CONECT    9   10   32   33
CONECT   10   11   34   35
CONECT   11   12
CONECT   12   13   14   14
CONECT   13   36   37   38
END

HMDB0040166
     RDKit          3D
Decyl acetate
 38 37  0  0  0  0  0  0  0  0999 V2000
    4.4911    2.0878    0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329    0.7199    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880   -0.3156    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597   -0.1511    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444   -1.1406   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982   -0.9436    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289   -1.9314   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -2.0365   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8190   -0.9662   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734    0.3430    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948    1.3017   -0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141    1.1677    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539    2.1777   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3034    0.1454    0.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632    2.8785    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490    2.0813   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.3021    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056    0.5904    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882    0.5931    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5600   -1.3344    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   -0.1634   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -0.2382    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    0.8980    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -0.9227   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156   -2.1468   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   -1.2562    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448    0.0963    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336   -1.8455   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314   -2.9508   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722   -3.0425   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594   -2.2274    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763   -0.8245   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8636   -1.3624   -0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    0.2890    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884    0.8016   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5900    2.2928    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5263    3.1767   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6207    1.8565   -1.0720 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  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
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Decyl acetic acid	Generator
1-Decanol acetate	HMDB
1-Decyl acetate	HMDB
Acetate C 10	HMDB
Acetate C-10	HMDB
Acetic acid, decyl ester	HMDB
Decanol acetate	HMDB
Decanyl acetate	HMDB
Decyl alcohol, acetate	HMDB
Decyl alcohol, acetate (6ci)	HMDB
Decyl ester OF acetic acid	HMDB
Decyl ethanoate	HMDB
FEMA 2367	HMDB
N-Decyl acetate	HMDB
N-Decyl ethanoate	HMDB

Chemical Formula

C₁₂H₂₄O₂

Average Molecular Weight

200.3178

Monoisotopic Molecular Weight

200.177630012

IUPAC Name

decyl acetate

Traditional Name

decyl acetate

CAS Registry Number

112-17-4

SMILES

CCCCCCCCCCOC(C)=O

InChI Identifier

InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3

InChI Key

NUPSHWCALHZGOV-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol 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

Wax monoesters (LMFA07010212 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040166)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040166)

Source

Endogenous

Endogenous (HMDB: HMDB0040166)

Plant

Plant (HMDB: HMDB0040166)

Animal

Animal (HMDB: HMDB0040166)

Exogenous

Food

Food (HMDB: HMDB0040166)

Herb and spice

Spice

Wild celery (FooDB: FOOD00015)

Fruit

Citrus

Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Citrus (FooDB: FOOD00859)

Pome

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

Fruits (FooDB: FOOD00871)

Vegetable

Stalk vegetable

Celery stalks (FooDB: FOOD00215)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040166)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040166)

Cellular process

Cell signaling (HMDB: HMDB0040166)

Biochemical process

Lipid transport (HMDB: HMDB0040166)

Role

Biological role

Energy storage (HMDB: HMDB0040166)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040166)

Food and nutrition

Food additive

Flavoring agent

Flavor (HMDB: HMDB0040166)
Flavoring Agent (HMDB: HMDB0040166)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-15 °C	Not Available
Boiling Point	126.00 to 127.00 °C. @ 20.00 mm Hg	The Good Scents Company Information System
Water Solubility	3.52 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.861 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.004 g/L	ALOGPS
logP	5.1	ALOGPS
logP	3.91	ChemAxon
logS	-4.7	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	10	ChemAxon
Refractivity	58.89 m³·mol⁻¹	ChemAxon
Polarizability	25.87 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]+	150.211	31661259
DarkChem	[M-H]-	147.919	31661259
DeepCCS	[M+H]+	155.426	30932474
DeepCCS	[M-H]-	151.778	30932474
DeepCCS	[M-2H]-	189.336	30932474
DeepCCS	[M+Na]+	164.603	30932474
AllCCS	[M+H]+	152.8	32859911
AllCCS	[M+H-H2O]+	149.2	32859911
AllCCS	[M+NH4]+	156.1	32859911
AllCCS	[M+Na]+	157.1	32859911
AllCCS	[M-H]-	154.6	32859911
AllCCS	[M+Na-2H]-	156.0	32859911
AllCCS	[M+HCOO]-	157.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Decyl acetate	CCCCCCCCCCOC(C)=O	1677.9	Standard polar	33892256
Decyl acetate	CCCCCCCCCCOC(C)=O	1416.5	Standard non polar	33892256
Decyl acetate	CCCCCCCCCCOC(C)=O	1434.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Decyl acetate EI-B (Non-derivatized)	splash10-052f-9000000000-3f4fa52953f9fe2fb0d5	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Decyl acetate EI-B (Non-derivatized)	splash10-052f-9000000000-3f4fa52953f9fe2fb0d5	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Decyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-e8ae93cf5a531fe4909e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Decyl acetate 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 - Decyl acetate 10V, Positive-QTOF	splash10-0udi-2590000000-6a10ab15126302cd19ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl acetate 20V, Positive-QTOF	splash10-0006-5910000000-fc4fa176b040213c2f3f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl acetate 40V, Positive-QTOF	splash10-0006-9100000000-c4031ff5ce6b8f491178	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl acetate 10V, Negative-QTOF	splash10-0002-3900000000-a5ee14c3ab6582208546	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl acetate 20V, Negative-QTOF	splash10-0a4i-9400000000-e3d69365043c0cbc145f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl acetate 40V, Negative-QTOF	splash10-0a4l-9100000000-b81cccec858da81e97ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl acetate 10V, Negative-QTOF	splash10-052b-5900000000-b91d17612fdfe682d7a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl acetate 20V, Negative-QTOF	splash10-0a4i-8900000000-122fdea0d6085ef580db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl acetate 40V, Negative-QTOF	splash10-0a4l-9000000000-ac8ee90fa0fbe3954827	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl acetate 10V, Positive-QTOF	splash10-0l06-9100000000-a6f64bd45e68b08b4e1c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl acetate 20V, Positive-QTOF	splash10-0avl-9000000000-691150858d65cdad0d94	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl acetate 40V, Positive-QTOF	splash10-052f-9000000000-ace3174a590c287fb2b7	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

FDB019875

KNApSAcK ID

C00052907

Chemspider ID

7875

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8167

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1015431

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 Decyl acetate (HMDB0040166)

MOL for HMDB0040166 (Decyl acetate)

3D MOL for HMDB0040166 (Decyl acetate)

3D SDF for HMDB0040166 (Decyl acetate)

3D-SDF for HMDB0040166 (Decyl acetate)

PDB for HMDB0040166 (Decyl acetate)

3D PDB for HMDB0040166 (Decyl acetate)

SMILES for HMDB0040166 (Decyl acetate)

INCHI for HMDB0040166 (Decyl acetate)

Structure for HMDB0040166 (Decyl acetate)

3D Structure for HMDB0040166 (Decyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra