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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:15:09 UTC

Update Date

2023-02-21 17:28:48 UTC

HMDB ID

HMDB0041559

Secondary Accession Numbers

HMDB41559

Metabolite Identification

Common Name

Butyl heptanoate

Description

Butyl heptanoate 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 small amount of articles have been published on Butyl heptanoate.

Structure

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

HMDB0041559
     RDKit          3D
Butyl heptanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -5.7090   -0.6688   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5386    0.6050   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066    0.5021    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594    0.3690   -0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    0.2751    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622    0.1379   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080    0.0554    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897    0.1018    1.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -0.0785   -0.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -0.1542    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679   -0.2941   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -0.3790    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077   -0.5172   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1457   -1.5128   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860   -0.4935   -2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7972   -0.9300   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3602    0.5959    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6372    1.5142   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657   -0.3838    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0254    1.4070    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983   -0.5342   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    1.2595   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025    1.2577    0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -0.5715    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902    1.0396   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691   -0.7914   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389   -1.0243    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    0.7530    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2244   -1.1910   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378    0.5771   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709   -1.2714    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5688    0.5479    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074    0.1221   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048   -0.1311    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8752   -1.5576   -0.3432 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 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

HMDB0041559
     RDKit          3D
Butyl heptanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -5.7090   -0.6688   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5386    0.6050   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066    0.5021    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594    0.3690   -0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    0.2751    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622    0.1379   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080    0.0554    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897    0.1018    1.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -0.0785   -0.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -0.1542    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679   -0.2941   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -0.3790    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077   -0.5172   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1457   -1.5128   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860   -0.4935   -2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7972   -0.9300   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3602    0.5959    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6372    1.5142   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657   -0.3838    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0254    1.4070    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983   -0.5342   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    1.2595   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025    1.2577    0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -0.5715    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902    1.0396   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691   -0.7914   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389   -1.0243    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    0.7530    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2244   -1.1910   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378    0.5771   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709   -1.2714    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5688    0.5479    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074    0.1221   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048   -0.1311    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8752   -1.5576   -0.3432 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 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                                 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       3.493  -2.667   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       4.826  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.829  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.496  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.827  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.162  -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    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   10                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   11                                                       
CONECT   10    6   13                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0041559
HETATM    1  C1  UNL     1      -5.709  -0.669  -1.095  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.539   0.605  -0.276  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.207   0.502   0.436  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.059   0.369  -0.542  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.791   0.275   0.281  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.562   0.138  -0.571  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.608   0.055   0.339  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.490   0.102   1.602  1.00  0.00           O  
HETATM    9  O2  UNL     1       1.915  -0.079  -0.137  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.002  -0.154   0.740  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.268  -0.294  -0.081  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.473  -0.379   0.857  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.708  -0.517  -0.009  1.00  0.00           C  
HETATM   14  H1  UNL     1      -5.146  -1.513  -0.642  1.00  0.00           H  
HETATM   15  H2  UNL     1      -5.286  -0.494  -2.093  1.00  0.00           H  
HETATM   16  H3  UNL     1      -6.797  -0.930  -1.191  1.00  0.00           H  
HETATM   17  H4  UNL     1      -6.360   0.596   0.469  1.00  0.00           H  
HETATM   18  H5  UNL     1      -5.637   1.514  -0.863  1.00  0.00           H  
HETATM   19  H6  UNL     1      -4.166  -0.384   1.102  1.00  0.00           H  
HETATM   20  H7  UNL     1      -4.025   1.407   1.050  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.198  -0.534  -1.187  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.034   1.260  -1.204  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.703   1.258   0.815  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.924  -0.572   0.981  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.490   1.040  -1.207  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.569  -0.791  -1.172  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.939  -1.024   1.430  1.00  0.00           H  
HETATM   28  H15 UNL     1       3.112   0.753   1.385  1.00  0.00           H  
HETATM   29  H16 UNL     1       4.224  -1.191  -0.711  1.00  0.00           H  
HETATM   30  H17 UNL     1       4.438   0.577  -0.726  1.00  0.00           H  
HETATM   31  H18 UNL     1       5.371  -1.271   1.514  1.00  0.00           H  
HETATM   32  H19 UNL     1       5.569   0.548   1.435  1.00  0.00           H  
HETATM   33  H20 UNL     1       6.607   0.122  -0.917  1.00  0.00           H  
HETATM   34  H21 UNL     1       7.605  -0.131   0.530  1.00  0.00           H  
HETATM   35  H22 UNL     1       6.875  -1.558  -0.343  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   27   28
CONECT   11   12   29   30
CONECT   12   13   31   32
CONECT   13   33   34   35
END

HMDB0041559
     RDKit          3D
Butyl heptanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -5.7090   -0.6688   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5386    0.6050   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066    0.5021    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594    0.3690   -0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    0.2751    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622    0.1379   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080    0.0554    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897    0.1018    1.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -0.0785   -0.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -0.1542    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679   -0.2941   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -0.3790    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077   -0.5172   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1457   -1.5128   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860   -0.4935   -2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7972   -0.9300   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3602    0.5959    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6372    1.5142   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657   -0.3838    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0254    1.4070    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983   -0.5342   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    1.2595   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025    1.2577    0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -0.5715    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902    1.0396   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691   -0.7914   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389   -1.0243    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    0.7530    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2244   -1.1910   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378    0.5771   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709   -1.2714    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5688    0.5479    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074    0.1221   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048   -0.1311    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8752   -1.5576   -0.3432 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Butyl heptanoic acid	Generator
Butyl heptoate	HMDB
Butyl heptylate	HMDB
FEMA 2199	HMDB
Heptanoic acid, butyl ester	HMDB
N-Butyl heptanoate	HMDB
N-Butyl N-heptanoate	HMDB

Chemical Formula

C₁₁H₂₂O₂

Average Molecular Weight

186.2912

Monoisotopic Molecular Weight

186.161979948

IUPAC Name

butyl heptanoate

Traditional Name

butyl heptanoate

CAS Registry Number

5454-28-4

SMILES

CCCCCCC(=O)OCCCC

InChI Identifier

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

InChI Key

YPQSPODHFDGVAC-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

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041559)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041559)

Source

Endogenous

Endogenous (HMDB: HMDB0041559)

Plant

Plant (HMDB: HMDB0041559)

Animal

Animal (HMDB: HMDB0041559)

Exogenous

Food

Food (HMDB: HMDB0041559)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041559)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041559)

Lipid metabolism pathway (HMDB: HMDB0041559)

Cellular process

Cell signaling (HMDB: HMDB0041559)

Biochemical process

Lipid transport (HMDB: HMDB0041559)

Role

Biological role

Energy source (HMDB: HMDB0041559)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041559)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0041559)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-68.4 °C	Not Available
Boiling Point	226.20 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	10.87 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.352 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.04 g/L	ALOGPS
logP	4.24	ALOGPS
logP	3.73	ChemAxon
logS	-3.7	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	9	ChemAxon
Refractivity	54.32 m³·mol⁻¹	ChemAxon
Polarizability	23.76 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	145.621	31661259
DarkChem	[M-H]-	145.271	31661259
DeepCCS	[M+H]+	149.472	30932474
DeepCCS	[M-H]-	146.747	30932474
DeepCCS	[M-2H]-	183.619	30932474
DeepCCS	[M+Na]+	159.056	30932474
AllCCS	[M+H]+	149.3	32859911
AllCCS	[M+H-H2O]+	145.6	32859911
AllCCS	[M+NH4]+	152.6	32859911
AllCCS	[M+Na]+	153.6	32859911
AllCCS	[M-H]-	150.0	32859911
AllCCS	[M+Na-2H]-	151.6	32859911
AllCCS	[M+HCOO]-	153.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Butyl heptanoate	CCCCCCC(=O)OCCCC	1515.6	Standard polar	33892256
Butyl heptanoate	CCCCCCC(=O)OCCCC	1261.4	Standard non polar	33892256
Butyl heptanoate	CCCCCCC(=O)OCCCC	1314.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Butyl heptanoate EI-B (Non-derivatized)	splash10-0btc-9200000000-3f2b3965a678a6e80532	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butyl heptanoate EI-B (Non-derivatized)	splash10-0btc-9200000000-3f2b3965a678a6e80532	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl heptanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9300000000-3f87a2a62ee1259d6655	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl heptanoate 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 - Butyl heptanoate 10V, Positive-QTOF	splash10-000i-1900000000-34e2b0bce4f302fdb1bb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl heptanoate 20V, Positive-QTOF	splash10-03ki-9600000000-2585dae2e4a01145faee	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl heptanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-22ade2878c20967cddfa	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl heptanoate 10V, Negative-QTOF	splash10-01p9-1900000000-8c0ca7b0ed7d0c2be042	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl heptanoate 20V, Negative-QTOF	splash10-01ti-3900000000-996e5976231ae442e32c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl heptanoate 40V, Negative-QTOF	splash10-08fu-9300000000-4233dfa5673fcee0d073	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl heptanoate 10V, Negative-QTOF	splash10-01p9-1900000000-ada3158e07e629a15946	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl heptanoate 20V, Negative-QTOF	splash10-03du-3900000000-e919e4f6f2d75c61b569	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl heptanoate 40V, Negative-QTOF	splash10-0ik9-3900000000-7240aff3cb0b14acae20	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl heptanoate 10V, Positive-QTOF	splash10-06sr-9600000000-d66ae9854b8f76b205ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl heptanoate 20V, Positive-QTOF	splash10-0a4i-9000000000-1cdc182894d626da9e2e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl heptanoate 40V, Positive-QTOF	splash10-052f-9000000000-27e114e4e519d8e45962	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

FDB021547

KNApSAcK ID

Not Available

Chemspider ID

20298

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21596

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1013461

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 Butyl heptanoate (HMDB0041559)

MOL for HMDB0041559 (Butyl heptanoate)

3D MOL for HMDB0041559 (Butyl heptanoate)

3D SDF for HMDB0041559 (Butyl heptanoate)

3D-SDF for HMDB0041559 (Butyl heptanoate)

PDB for HMDB0041559 (Butyl heptanoate)

3D PDB for HMDB0041559 (Butyl heptanoate)

SMILES for HMDB0041559 (Butyl heptanoate)

INCHI for HMDB0041559 (Butyl heptanoate)

Structure for HMDB0041559 (Butyl heptanoate)

3D Structure for HMDB0041559 (Butyl heptanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra