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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:21:59 UTC

Update Date

2023-02-21 17:23:28 UTC

HMDB ID

HMDB0033618

Secondary Accession Numbers

HMDB33618

Metabolite Identification

Common Name

3-Methylbutyl hexanoate

Description

3-Methylbutyl hexanoate, also known as isoamyl caproate or isopentyl hexanoate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 3-Methylbutyl hexanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.

Structure

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

HMDB0033618
     RDKit          3D
3-Methylbutyl hexanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
    5.7719   -0.9811    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807   -0.8285    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759   -0.1683   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    0.0494   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955    0.9117    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269    1.0725    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251    1.7624    1.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438    0.4505    0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542    0.6254    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570   -0.1135   -0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409    0.1382   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480   -0.5605   -1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4668   -0.2969    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1674   -0.0738    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3006   -1.1668    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597   -1.8378   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8809   -1.8587    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -0.2156    1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -0.8915   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394    0.7268   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726   -0.9226   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8567    0.5082   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    1.8833    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    0.3861    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903    0.1390    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550    1.6747    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373    0.2696   -2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -1.1888   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010    1.2314   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8274    0.0554   -2.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9086   -0.6104   -1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -1.5755   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685   -1.2229    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5789   -0.3943    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855    0.5218    1.2594 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 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
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 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

HMDB0033618
     RDKit          3D
3-Methylbutyl hexanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
    5.7719   -0.9811    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807   -0.8285    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759   -0.1683   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    0.0494   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955    0.9117    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269    1.0725    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251    1.7624    1.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438    0.4505    0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542    0.6254    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570   -0.1135   -0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409    0.1382   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480   -0.5605   -1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4668   -0.2969    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1674   -0.0738    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3006   -1.1668    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597   -1.8378   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8809   -1.8587    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -0.2156    1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -0.8915   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394    0.7268   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726   -0.9226   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8567    0.5082   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    1.8833    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    0.3861    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903    0.1390    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550    1.6747    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373    0.2696   -2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -1.1888   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010    1.2314   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8274    0.0554   -2.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9086   -0.6104   -1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -1.5755   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685   -1.2229    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5789   -0.3943    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855    0.5218    1.2594 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 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
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 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                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       4.826  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.163  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.829  -4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.827  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.496  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.162  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.829  -2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.495  -2.667   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.495  -4.207   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      12.828  -1.897   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   10                                                            
CONECT    3   10                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   11                                                       
CONECT    8    9   10                                                       
CONECT    9    8   13                                                       
CONECT   10    2    3    8                                                  
CONECT   11    7   12   13                                                  
CONECT   12   11                                                            
CONECT   13    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0033618
HETATM    1  C1  UNL     1       5.772  -0.981   0.649  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.281  -0.829   0.914  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.676  -0.168  -0.292  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.199   0.049  -0.176  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.796   0.912   0.971  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.327   1.073   1.010  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.225   1.762   1.898  1.00  0.00           O  
HETATM    8  O2  UNL     1      -0.444   0.450   0.051  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.854   0.625   0.117  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.557  -0.114  -0.996  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.041   0.138  -0.833  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.848  -0.560  -1.903  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.467  -0.297   0.542  1.00  0.00           C  
HETATM   14  H1  UNL     1       6.167  -0.074   0.154  1.00  0.00           H  
HETATM   15  H2  UNL     1       6.301  -1.167   1.626  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.960  -1.838  -0.007  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.881  -1.859   1.065  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.193  -0.216   1.829  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.821  -0.891  -1.148  1.00  0.00           H  
HETATM   20  H7  UNL     1       4.239   0.727  -0.562  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.673  -0.923  -0.101  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.857   0.508  -1.129  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.298   1.883   1.013  1.00  0.00           H  
HETATM   24  H11 UNL     1       2.073   0.386   1.931  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.190   0.139   1.072  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.155   1.675   0.059  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.237   0.270  -2.000  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.322  -1.189  -0.995  1.00  0.00           H  
HETATM   29  H16 UNL     1      -4.201   1.231  -0.904  1.00  0.00           H  
HETATM   30  H17 UNL     1      -4.827   0.055  -2.824  1.00  0.00           H  
HETATM   31  H18 UNL     1      -5.909  -0.610  -1.584  1.00  0.00           H  
HETATM   32  H19 UNL     1      -4.501  -1.576  -2.111  1.00  0.00           H  
HETATM   33  H20 UNL     1      -3.968  -1.223   0.878  1.00  0.00           H  
HETATM   34  H21 UNL     1      -5.579  -0.394   0.527  1.00  0.00           H  
HETATM   35  H22 UNL     1      -4.186   0.522   1.259  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    7    8
CONECT    8    9
CONECT    9   10   25   26
CONECT   10   11   27   28
CONECT   11   12   13   29
CONECT   12   30   31   32
CONECT   13   33   34   35
END

HMDB0033618
     RDKit          3D
3-Methylbutyl hexanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
    5.7719   -0.9811    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807   -0.8285    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759   -0.1683   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    0.0494   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955    0.9117    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269    1.0725    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251    1.7624    1.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438    0.4505    0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542    0.6254    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570   -0.1135   -0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409    0.1382   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480   -0.5605   -1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4668   -0.2969    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1674   -0.0738    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3006   -1.1668    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597   -1.8378   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8809   -1.8587    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -0.2156    1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -0.8915   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394    0.7268   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726   -0.9226   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8567    0.5082   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    1.8833    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    0.3861    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903    0.1390    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550    1.6747    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373    0.2696   -2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -1.1888   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010    1.2314   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8274    0.0554   -2.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9086   -0.6104   -1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -1.5755   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685   -1.2229    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5789   -0.3943    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855    0.5218    1.2594 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 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
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 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
3-Methylbutyl caproate	ChEBI
Isoamyl caproate	ChEBI
Isoamyl hexanoate	ChEBI
Isopentyl caproate	ChEBI
Isopentyl hexanoate	ChEBI
3-Methylbutyl caproic acid	Generator
Isoamyl caproic acid	Generator
Isoamyl hexanoic acid	Generator
Isopentyl caproic acid	Generator
Isopentyl hexanoic acid	Generator
3-Methylbutyl hexanoic acid	Generator
Caproic acid isopentyl ester	HMDB
FEMA 2075	HMDB
Hexanoic acid, 3-methylbutyl ester	HMDB
Hexanoic acid, isopentyl ester	HMDB
iso-Amyl N-hexanoate	HMDB
Isopentyl alcohol, hexanoate	HMDB
Isopentyl-N-hexanoate	HMDB

Chemical Formula

C₁₁H₂₂O₂

Average Molecular Weight

186.2912

Monoisotopic Molecular Weight

186.161979948

IUPAC Name

3-methylbutyl hexanoate

Traditional Name

3-methylbutyl hexanoate

CAS Registry Number

2198-61-0

SMILES

CCCCCC(=O)OCCC(C)C

InChI Identifier

InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3

InChI Key

XVSZRAWFCDHCBP-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 ester (CHEBI:87542 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0033618)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033618)

Source

Endogenous

Endogenous (HMDB: HMDB0033618)

Plant

Plant (HMDB: HMDB0033618)

Animal

Animal (HMDB: HMDB0033618)

Exogenous

Food

Food (HMDB: HMDB0033618)

Beverage

Fermented beverage

Red wine (FooDB: FOOD00911)

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Citrus

Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033618)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033618)

Cellular process

Cell signaling (HMDB: HMDB0033618)

Biochemical process

Lipid transport (HMDB: HMDB0033618)

Role

Biological role

Energy storage (HMDB: HMDB0033618)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033618)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	225.00 to 226.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	12.56 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.196 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.058 g/L	ALOGPS
logP	4.11	ALOGPS
logP	3.57	ChemAxon
logS	-3.5	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	54.26 m³·mol⁻¹	ChemAxon
Polarizability	23.27 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]+	145.883	31661259
DarkChem	[M-H]-	144.33	31661259
DeepCCS	[M+H]+	150.264	30932474
DeepCCS	[M-H]-	147.037	30932474
DeepCCS	[M-2H]-	184.045	30932474
DeepCCS	[M+Na]+	159.708	30932474
AllCCS	[M+H]+	148.6	32859911
AllCCS	[M+H-H2O]+	145.0	32859911
AllCCS	[M+NH4]+	152.0	32859911
AllCCS	[M+Na]+	152.9	32859911
AllCCS	[M-H]-	149.5	32859911
AllCCS	[M+Na-2H]-	151.2	32859911
AllCCS	[M+HCOO]-	153.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methylbutyl hexanoate	CCCCCC(=O)OCCC(C)C	1463.2	Standard polar	33892256
3-Methylbutyl hexanoate	CCCCCC(=O)OCCC(C)C	1215.4	Standard non polar	33892256
3-Methylbutyl hexanoate	CCCCCC(=O)OCCC(C)C	1278.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl hexanoate EI-B (Non-derivatized)	splash10-00di-9000000000-2b8fdd0269fd8c5f0f7d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl hexanoate EI-B (Non-derivatized)	splash10-00dl-9000000000-ce193357386508bde105	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl hexanoate EI-B (Non-derivatized)	splash10-00di-9000000000-2b8fdd0269fd8c5f0f7d	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl hexanoate EI-B (Non-derivatized)	splash10-00dl-9000000000-ce193357386508bde105	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylbutyl hexanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9100000000-16d37be1cb669ac9f5be	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylbutyl 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 - 3-Methylbutyl hexanoate 10V, Positive-QTOF	splash10-000i-7900000000-f165d92a4a56f221369b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl hexanoate 20V, Positive-QTOF	splash10-00di-9100000000-85c80de32be7521d7cdc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl hexanoate 40V, Positive-QTOF	splash10-0ab9-9000000000-432612975eb6a7d759e1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl hexanoate 10V, Negative-QTOF	splash10-000j-7900000000-117944cbb867cf1986c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl hexanoate 20V, Negative-QTOF	splash10-014s-9700000000-868abd8aeaaa253c2f41	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl hexanoate 40V, Negative-QTOF	splash10-0aov-9100000000-097692b617e896e4ab5d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl hexanoate 10V, Negative-QTOF	splash10-0002-9100000000-685c2ea38ff94f80e9e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl hexanoate 20V, Negative-QTOF	splash10-002b-9200000000-de6385f87b85e9993061	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl hexanoate 40V, Negative-QTOF	splash10-0002-9000000000-4f0f3b1dbf828233789b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl hexanoate 10V, Positive-QTOF	splash10-00di-9100000000-6e81751d0abeee2a7a0b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl hexanoate 20V, Positive-QTOF	splash10-00di-9000000000-9a955914a370a4c7baef	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl hexanoate 40V, Positive-QTOF	splash10-0596-9000000000-fc0c7cedff2f445bf63a	2021-09-23	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

FDB011706

KNApSAcK ID

Not Available

Chemspider ID

15754

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16617

PDB ID

Not Available

ChEBI ID

87542

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1019751

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 3-Methylbutyl hexanoate (HMDB0033618)

MOL for HMDB0033618 (3-Methylbutyl hexanoate)

3D MOL for HMDB0033618 (3-Methylbutyl hexanoate)

3D SDF for HMDB0033618 (3-Methylbutyl hexanoate)

3D-SDF for HMDB0033618 (3-Methylbutyl hexanoate)

PDB for HMDB0033618 (3-Methylbutyl hexanoate)

3D PDB for HMDB0033618 (3-Methylbutyl hexanoate)

SMILES for HMDB0033618 (3-Methylbutyl hexanoate)

INCHI for HMDB0033618 (3-Methylbutyl hexanoate)

Structure for HMDB0033618 (3-Methylbutyl hexanoate)

3D Structure for HMDB0033618 (3-Methylbutyl hexanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra