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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 17:59:37 UTC

Update Date

2021-09-23 17:59:37 UTC

HMDB ID

HMDB0302465

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isohexyl isocaproate

Description

Isohexyl isocaproate is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Isohexyl isocaproate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Isohexyl isocaproate can be found in a number of food items such as pepper (c. frutescens), orange bell pepper, pepper (c. annuum), and yellow bell pepper, which makes isohexyl isocaproate a potential biomarker for the consumption of these food products.

Structure

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

HMDB0302465
     RDKit          3D
Isohexyl isocaproate
 38 37  0  0  0  0  0  0  0  0999 V2000
    3.5992   -2.0699    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -0.7326    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596    0.0370    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    0.0894   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    1.4482    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597    2.2489   -0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    1.5766   -1.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    1.2892   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    1.6355    0.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    0.5653   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    0.3901    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   -0.3515   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209   -0.5443    1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136   -1.6472   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489   -2.7550    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013   -1.9709   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721   -2.4689    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -0.8110    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247   -0.6479    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764    0.7879    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    0.5992    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -0.4019   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463    0.2335   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    1.3201    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    1.9993    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    3.2834   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636    2.3747   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451    1.0909   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -0.4480   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265    1.3917    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055   -0.2312    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085    0.2180   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100   -1.1111    1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9972   -0.9498    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065    0.4755    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -2.0532   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550   -1.4327   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -2.4272   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 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
 13 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

HMDB0302465
     RDKit          3D
Isohexyl isocaproate
 38 37  0  0  0  0  0  0  0  0999 V2000
    3.5992   -2.0699    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -0.7326    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596    0.0370    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    0.0894   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    1.4482    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597    2.2489   -0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    1.5766   -1.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    1.2892   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    1.6355    0.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    0.5653   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    0.3901    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   -0.3515   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209   -0.5443    1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136   -1.6472   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489   -2.7550    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013   -1.9709   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721   -2.4689    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -0.8110    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247   -0.6479    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764    0.7879    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    0.5992    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -0.4019   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463    0.2335   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    1.3201    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    1.9993    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    3.2834   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636    2.3747   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451    1.0909   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -0.4480   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265    1.3917    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055   -0.2312    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085    0.2180   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100   -1.1111    1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9972   -0.9498    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065    0.4755    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -2.0532   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550   -1.4327   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -2.4272   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 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
 13 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                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   3.795   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.575   5.335   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.908   7.645   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.909   3.795   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0302465
HETATM    1  C1  UNL     1       3.599  -2.070   0.009  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.281  -0.733   0.621  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.560   0.037   0.959  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.533   0.089  -0.407  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.202   1.448   0.196  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.460   2.249  -0.837  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.287   1.577  -1.191  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.711   1.289  -0.294  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.595   1.635   0.907  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.939   0.565  -0.735  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.854   0.390   0.455  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.086  -0.351  -0.051  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.021  -0.544   1.108  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.614  -1.647  -0.646  1.00  0.00           C  
HETATM   15  H1  UNL     1       2.749  -2.755   0.266  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.601  -1.971  -1.095  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.572  -2.469   0.362  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.629  -0.811   1.519  1.00  0.00           H  
HETATM   19  H5  UNL     1       5.425  -0.648   1.010  1.00  0.00           H  
HETATM   20  H6  UNL     1       4.776   0.788   0.172  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.397   0.599   1.913  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.642  -0.402  -0.804  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.246   0.233  -1.261  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.677   1.320   1.150  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.148   1.999   0.451  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.276   3.283  -0.473  1.00  0.00           H  
HETATM   27  H13 UNL     1       2.064   2.375  -1.768  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.445   1.091  -1.569  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.636  -0.448  -1.068  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.127   1.392   0.851  1.00  0.00           H  
HETATM   31  H17 UNL     1      -2.306  -0.231   1.189  1.00  0.00           H  
HETATM   32  H18 UNL     1      -4.609   0.218  -0.832  1.00  0.00           H  
HETATM   33  H19 UNL     1      -4.510  -1.111   1.930  1.00  0.00           H  
HETATM   34  H20 UNL     1      -5.997  -0.950   0.839  1.00  0.00           H  
HETATM   35  H21 UNL     1      -5.207   0.475   1.541  1.00  0.00           H  
HETATM   36  H22 UNL     1      -2.705  -2.053  -0.172  1.00  0.00           H  
HETATM   37  H23 UNL     1      -3.355  -1.433  -1.719  1.00  0.00           H  
HETATM   38  H24 UNL     1      -4.409  -2.427  -0.686  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   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   14   32
CONECT   13   33   34   35
CONECT   14   36   37   38
END

HMDB0302465
     RDKit          3D
Isohexyl isocaproate
 38 37  0  0  0  0  0  0  0  0999 V2000
    3.5992   -2.0699    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -0.7326    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596    0.0370    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    0.0894   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    1.4482    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597    2.2489   -0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    1.5766   -1.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    1.2892   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    1.6355    0.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    0.5653   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    0.3901    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   -0.3515   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209   -0.5443    1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136   -1.6472   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489   -2.7550    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013   -1.9709   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721   -2.4689    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -0.8110    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247   -0.6479    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764    0.7879    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    0.5992    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -0.4019   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463    0.2335   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    1.3201    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    1.9993    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    3.2834   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636    2.3747   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451    1.0909   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -0.4480   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265    1.3917    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055   -0.2312    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085    0.2180   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100   -1.1111    1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9972   -0.9498    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065    0.4755    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -2.0532   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550   -1.4327   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -2.4272   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 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
 13 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
4-Methylpentyl 4-methylpentanoic acid	Generator
Isohexyl isocaproic acid	Generator

Chemical Formula

C₁₂H₂₄O₂

Average Molecular Weight

200.322

Monoisotopic Molecular Weight

200.177630013

IUPAC Name

4-methylpentyl 4-methylpentanoate

Traditional Name

4-methylpentyl 4-methylpentanoate

CAS Registry Number

Not Available

SMILES

CC(C)CCCOC(=O)CCC(C)C

InChI Identifier

InChI=1S/C12H24O2/c1-10(2)6-5-9-14-12(13)8-7-11(3)4/h10-11H,5-9H2,1-4H3

InChI Key

BQOKYGYERMXUDU-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

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302465)

Food

Vegetable

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Pepper (C. frutescens) (FooDB: FOOD00428)
Orange bell pepper (FooDB: FOOD00879)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.29	ALOGPS
logP	3.85	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	8	ChemAxon
Refractivity	58.81 m³·mol⁻¹	ChemAxon
Polarizability	25.32 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
AllCCS	[M+H]+	152.421	32859911
AllCCS	[M+H-H2O]+	148.995	32859911
AllCCS	[M+Na]+	156.517	32859911
AllCCS	[M+NH4]+	155.602	32859911
AllCCS	[M-H]-	152.671	32859911
AllCCS	[M+Na-2H]-	154.284	32859911
AllCCS	[M+HCOO]-	156.143	32859911
DeepCCS	[M+H]+	153.652	30932474
DeepCCS	[M-H]-	150.944	30932474
DeepCCS	[M-2H]-	186.931	30932474
DeepCCS	[M+Na]+	162.532	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohexyl isocaproate 10V, Positive-QTOF	splash10-0udi-8490000000-c7ac8d2cf1597f752560	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohexyl isocaproate 20V, Positive-QTOF	splash10-000i-9100000000-3469348d3f69fb832737	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohexyl isocaproate 40V, Positive-QTOF	splash10-0ap0-9000000000-21e117bcaaa97511f00b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohexyl isocaproate 10V, Negative-QTOF	splash10-0002-5900000000-a29800416acfcdea0b94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohexyl isocaproate 20V, Negative-QTOF	splash10-00kb-7900000000-c93dc6dcda3dc743c612	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohexyl isocaproate 40V, Negative-QTOF	splash10-05mk-9100000000-471d3851ccedc92a6873	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohexyl isocaproate 10V, Positive-QTOF	splash10-000i-9000000000-bfb99d0bd3789be50ef0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohexyl isocaproate 20V, Positive-QTOF	splash10-00s7-9000000000-f27251fa6218eb097702	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohexyl isocaproate 40V, Positive-QTOF	splash10-0536-9000000000-c453ee9f4fd2e7cd1b09	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohexyl isocaproate 10V, Negative-QTOF	splash10-0002-4900000000-eb6a515123f1a596d548	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohexyl isocaproate 20V, Negative-QTOF	splash10-00kb-6900000000-a60ccdb85c5293384d9c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohexyl isocaproate 40V, Negative-QTOF	splash10-0002-9100000000-d4b78974053717201725	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB004667

KNApSAcK ID

Not Available

Chemspider ID

24607537

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

88168807

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Isohexyl isocaproate (HMDB0302465)

MOL for HMDB0302465 (Isohexyl isocaproate)

3D MOL for HMDB0302465 (Isohexyl isocaproate)

3D SDF for HMDB0302465 (Isohexyl isocaproate)

3D-SDF for HMDB0302465 (Isohexyl isocaproate)

PDB for HMDB0302465 (Isohexyl isocaproate)

3D PDB for HMDB0302465 (Isohexyl isocaproate)

SMILES for HMDB0302465 (Isohexyl isocaproate)

INCHI for HMDB0302465 (Isohexyl isocaproate)

Structure for HMDB0302465 (Isohexyl isocaproate)

3D Structure for HMDB0302465 (Isohexyl isocaproate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra