Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:22:03 UTC

Update Date

2023-02-21 17:23:29 UTC

HMDB ID

HMDB0033619

Secondary Accession Numbers

HMDB33619

Metabolite Identification

Common Name

Hexyl hexanoate

Description

Hexyl hexanoate, also known as hexyl caproate or hexyl hexoic acid, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Hexyl hexanoate.

Structure

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

HMDB0033619
     RDKit          3D
Hexyl hexanoate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -6.2179   -0.7534    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654    0.2014   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047   -0.1257   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -0.0633    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772   -0.3755    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879    0.5795   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837    0.2301   -0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    0.8980   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    1.8857   -1.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    0.5361   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   -0.6674   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962   -1.0701   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151    0.0350    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -0.4700   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857   -1.6145    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4859   -0.1755    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991   -1.1147    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6219    1.2568    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0680    0.0990   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352    0.5610   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719   -1.1472   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641   -0.8472    1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279    0.8997    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -0.3660    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341   -1.3970    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273    0.4073   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    1.5995    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    1.3874   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    0.2408   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -0.3818    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -1.5366   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677   -1.4439   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -1.9166    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    0.2335    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080    0.9747   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7334   -1.1955   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3350    0.3776   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9669   -0.9011    0.9429 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
  8 10  1  0
 10 11  1  0
 11 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
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
M  END

HMDB0033619
     RDKit          3D
Hexyl hexanoate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -6.2179   -0.7534    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654    0.2014   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047   -0.1257   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -0.0633    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772   -0.3755    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879    0.5795   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837    0.2301   -0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    0.8980   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    1.8857   -1.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    0.5361   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   -0.6674   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962   -1.0701   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151    0.0350    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -0.4700   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857   -1.6145    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4859   -0.1755    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991   -1.1147    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6219    1.2568    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0680    0.0990   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352    0.5610   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719   -1.1472   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641   -0.8472    1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279    0.8997    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -0.3660    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341   -1.3970    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273    0.4073   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    1.5995    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    1.3874   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    0.2408   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -0.3818    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -1.5366   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677   -1.4439   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -1.9166    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    0.2335    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080    0.9747   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7334   -1.1955   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3350    0.3776   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9669   -0.9011    0.9429 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
  8 10  1  0
 10 11  1  0
 11 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
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
M  END

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -6.091  -7.315   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.758  -8.085   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.424  -7.315   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.090  -8.085   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.757  -7.315   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.577  -8.085   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.911  -7.315   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.244  -8.085   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.578  -7.315   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.912  -8.085   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.245  -7.315   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.244  -9.625   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.579  -8.085   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.913  -7.315   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   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   13                                                       
CONECT   12    8                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0033619
HETATM    1  C1  UNL     1      -6.218  -0.753   0.896  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.565   0.201  -0.065  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.105  -0.126  -0.293  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.321  -0.063   0.994  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.877  -0.375   0.835  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.188   0.580  -0.110  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.184   0.230  -0.219  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.087   0.898  -0.998  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.680   1.886  -1.661  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.529   0.536  -1.117  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.859  -0.667  -0.261  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.296  -1.070  -0.350  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.215   0.035   0.102  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.648  -0.470  -0.022  1.00  0.00           C  
HETATM   15  H1  UNL     1      -5.586  -1.615   1.160  1.00  0.00           H  
HETATM   16  H2  UNL     1      -6.486  -0.176   1.809  1.00  0.00           H  
HETATM   17  H3  UNL     1      -7.199  -1.115   0.479  1.00  0.00           H  
HETATM   18  H4  UNL     1      -5.622   1.257   0.286  1.00  0.00           H  
HETATM   19  H5  UNL     1      -6.068   0.099  -1.059  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.735   0.561  -1.062  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.072  -1.147  -0.723  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.764  -0.847   1.666  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.528   0.900   1.488  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.416  -0.366   1.848  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.734  -1.397   0.444  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.627   0.407  -1.119  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.284   1.600   0.256  1.00  0.00           H  
HETATM   28  H14 UNL     1       3.177   1.387  -0.914  1.00  0.00           H  
HETATM   29  H15 UNL     1       2.686   0.241  -2.177  1.00  0.00           H  
HETATM   30  H16 UNL     1       2.646  -0.382   0.786  1.00  0.00           H  
HETATM   31  H17 UNL     1       2.239  -1.537  -0.499  1.00  0.00           H  
HETATM   32  H18 UNL     1       4.568  -1.444  -1.358  1.00  0.00           H  
HETATM   33  H19 UNL     1       4.446  -1.917   0.362  1.00  0.00           H  
HETATM   34  H20 UNL     1       4.991   0.233   1.181  1.00  0.00           H  
HETATM   35  H21 UNL     1       5.108   0.975  -0.451  1.00  0.00           H  
HETATM   36  H22 UNL     1       6.733  -1.195  -0.850  1.00  0.00           H  
HETATM   37  H23 UNL     1       7.335   0.378  -0.229  1.00  0.00           H  
HETATM   38  H24 UNL     1       6.967  -0.901   0.943  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
CONECT    8    9    9   10
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   13   32   33
CONECT   13   14   34   35
CONECT   14   36   37   38
END

HMDB0033619
     RDKit          3D
Hexyl hexanoate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -6.2179   -0.7534    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654    0.2014   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047   -0.1257   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -0.0633    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772   -0.3755    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879    0.5795   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837    0.2301   -0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    0.8980   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    1.8857   -1.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    0.5361   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   -0.6674   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962   -1.0701   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151    0.0350    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -0.4700   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857   -1.6145    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4859   -0.1755    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991   -1.1147    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6219    1.2568    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0680    0.0990   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352    0.5610   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719   -1.1472   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641   -0.8472    1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279    0.8997    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -0.3660    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341   -1.3970    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273    0.4073   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    1.5995    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    1.3874   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    0.2408   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -0.3818    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -1.5366   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677   -1.4439   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -1.9166    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    0.2335    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080    0.9747   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7334   -1.1955   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3350    0.3776   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9669   -0.9011    0.9429 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
  8 10  1  0
 10 11  1  0
 11 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
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Capryl caproate	ChEBI
Hexanoic acid hexyl ester	ChEBI
Hexanoic acid, hexyl ester	ChEBI
Hexyl caproate	ChEBI
Hexyl hexoate	ChEBI
N-Hexyl caproate	ChEBI
N-Hexyl hexanoate	ChEBI
N-Hexyl N-hexanoate	ChEBI
Capryl caproic acid	Generator
Hexanoate hexyl ester	Generator
Hexanoate, hexyl ester	Generator
Hexyl caproic acid	Generator
Hexyl hexoic acid	Generator
N-Hexyl caproic acid	Generator
N-Hexyl hexanoic acid	Generator
N-Hexyl N-hexanoic acid	Generator
Hexyl hexanoic acid	Generator
FEMA 2572	HMDB
Hexyl N-hexanoate	HMDB

Chemical Formula

C₁₂H₂₄O₂

Average Molecular Weight

200.3178

Monoisotopic Molecular Weight

200.177630012

IUPAC Name

hexyl hexanoate

Traditional Name

hexanoic acid, hexyl ester

CAS Registry Number

6378-65-0

SMILES

CCCCCCOC(=O)CCCCC

InChI Identifier

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

InChI Key

NCDCLPBOMHPFCV-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

Wax monoesters (LMFA07010438 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0033619)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033619)

Source

Endogenous

Endogenous (HMDB: HMDB0033619)

Plant

Plant (HMDB: HMDB0033619)

Animal

Animal (HMDB: HMDB0033619)

Exogenous

Food

Food (HMDB: HMDB0033619)

Fruit

Pome

Apple (FooDB: FOOD00105)
Pear (FooDB: FOOD00152)
Asian pear (FooDB: FOOD00291)
Pomes (FooDB: FOOD00856)

Tropical fruit

Passion fruit (FooDB: FOOD00128)

Drupe

Sweet cherry (FooDB: FOOD00145)

Citrus

Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Tea

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Exogenous (HMDB: HMDB0033619)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033619)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033619)

Lipid metabolism pathway (HMDB: HMDB0033619)

Cellular process

Cell signaling (HMDB: HMDB0033619)

Biochemical process

Lipid transport (HMDB: HMDB0033619)

Role

Biological role

Energy source (HMDB: HMDB0033619)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033619)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-55.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	245.00 to 246.00 °C. @ 760.00 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	0.012 g/L	ALOGPS
logP	4.71	ALOGPS
logP	4.17	ChemAxon
logS	-4.2	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	58.92 m³·mol⁻¹	ChemAxon
Polarizability	25.67 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]+	149.457	31661259
DarkChem	[M-H]-	146.946	31661259
DeepCCS	[M+H]+	154.459	30932474
DeepCCS	[M-H]-	150.886	30932474
DeepCCS	[M-2H]-	188.419	30932474
DeepCCS	[M+Na]+	163.994	30932474
AllCCS	[M+H]+	154.0	32859911
AllCCS	[M+H-H2O]+	150.6	32859911
AllCCS	[M+NH4]+	157.2	32859911
AllCCS	[M+Na]+	158.1	32859911
AllCCS	[M-H]-	153.7	32859911
AllCCS	[M+Na-2H]-	155.1	32859911
AllCCS	[M+HCOO]-	156.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.02 minutes	32390414
Predicted by Siyang on May 30, 2022	20.2146 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.91 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2660.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	666.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	249.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	407.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	459.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	901.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	860.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	96.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1811.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	560.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1762.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	634.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	466.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	603.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	610.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexyl hexanoate	CCCCCCOC(=O)CCCCC	1615.1	Standard polar	33892256
Hexyl hexanoate	CCCCCCOC(=O)CCCCC	1359.4	Standard non polar	33892256
Hexyl hexanoate	CCCCCCOC(=O)CCCCC	1409.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Hexyl hexanoate EI-B (Non-derivatized)	splash10-0006-9100000000-33bceaef03295494e537	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexyl hexanoate EI-B (Non-derivatized)	splash10-0006-9100000000-33bceaef03295494e537	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl hexanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0acc-9200000000-983e12286cae57d6f4c8	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl hexanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl hexanoate 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 - Hexyl hexanoate 10V, Positive-QTOF	splash10-0udi-7390000000-01e6dba123e775e14f11	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl hexanoate 20V, Positive-QTOF	splash10-000i-9100000000-26e0ff2854d62257ca32	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl hexanoate 40V, Positive-QTOF	splash10-052o-9000000000-5c4a7c20ee65adff9b56	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl hexanoate 10V, Negative-QTOF	splash10-0002-5900000000-d7429771a4fff5a524a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl hexanoate 20V, Negative-QTOF	splash10-00kb-7900000000-4a06c98375dfb5ad5aa6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl hexanoate 40V, Negative-QTOF	splash10-05te-9100000000-ee0b5f35b924ac6de3bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl hexanoate 10V, Negative-QTOF	splash10-0002-8900000000-b28d35960749f7490f19	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl hexanoate 20V, Negative-QTOF	splash10-0002-9800000000-d20ee06b5513c6efa3ca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl hexanoate 40V, Negative-QTOF	splash10-00kb-9000000000-424180a16b881d5862fa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl hexanoate 10V, Positive-QTOF	splash10-0a4u-9000000000-ecd2c537b6dbe33753ec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl hexanoate 20V, Positive-QTOF	splash10-0592-9000000000-cd9294b56099e68f9764	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl hexanoate 40V, Positive-QTOF	splash10-0a5c-9000000000-4b8052a470388ac991be	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

FDB011707

KNApSAcK ID

C00053316

Chemspider ID

21430

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22873

PDB ID

Not Available

ChEBI ID

156492

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1028161

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 Hexyl hexanoate (HMDB0033619)

MOL for HMDB0033619 (Hexyl hexanoate)

3D MOL for HMDB0033619 (Hexyl hexanoate)

3D SDF for HMDB0033619 (Hexyl hexanoate)

3D-SDF for HMDB0033619 (Hexyl hexanoate)

PDB for HMDB0033619 (Hexyl hexanoate)

3D PDB for HMDB0033619 (Hexyl hexanoate)

SMILES for HMDB0033619 (Hexyl hexanoate)

INCHI for HMDB0033619 (Hexyl hexanoate)

Structure for HMDB0033619 (Hexyl hexanoate)

3D Structure for HMDB0033619 (Hexyl hexanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra