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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:06 UTC

Update Date

2023-02-21 17:21:53 UTC

HMDB ID

HMDB0032310

Secondary Accession Numbers

HMDB32310

Metabolite Identification

Common Name

2-Heptyl butyrate

Description

2-Heptyl butyrate 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 2-Heptyl butyrate.

Structure

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

HMDB0032310
     RDKit          3D
2-Heptyl butyrate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -3.3228    1.6257   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158    0.3431   -1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271   -0.7497   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -1.2993   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -0.3532    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -1.0188    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449   -2.1160    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -2.6579    1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -0.0194    0.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    0.3057   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -0.3365   -1.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    1.3879    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    1.5131   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729    2.5818   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917    1.7867   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    1.7656   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737    2.4549   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    0.0214   -2.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421    0.5153   -1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213   -1.6218   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241   -0.3245    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   -2.2413    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -1.7553   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    0.2064    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    0.3838   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968   -1.4599   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -2.9626    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -1.8097    2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -3.7298    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -2.6173    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173   -2.0574    2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073    1.0212    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795    2.3415    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    0.5498   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    1.7875   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967    2.7537    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6237    3.5331   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.2522   -0.7919 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
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 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
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 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

HMDB0032310
     RDKit          3D
2-Heptyl butyrate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -3.3228    1.6257   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158    0.3431   -1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271   -0.7497   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -1.2993   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -0.3532    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -1.0188    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449   -2.1160    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -2.6579    1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -0.0194    0.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    0.3057   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -0.3365   -1.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    1.3879    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    1.5131   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729    2.5818   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917    1.7867   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    1.7656   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737    2.4549   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    0.0214   -2.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421    0.5153   -1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213   -1.6218   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241   -0.3245    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   -2.2413    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -1.7553   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    0.2064    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    0.3838   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968   -1.4599   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -2.9626    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -1.8097    2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -3.7298    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -2.6173    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173   -2.0574    2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073    1.0212    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795    2.3415    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    0.5498   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    1.7875   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967    2.7537    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6237    3.5331   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.2522   -0.7919 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
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 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
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         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      10.574  -6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.907  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.241  -6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.575  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575  -3.795   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908  -3.025   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.908  -6.105   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  O   UNK     0      17.242  -3.795   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      18.576  -6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.909  -5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.243  -6.105   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    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0032310
HETATM    1  C1  UNL     1      -3.323   1.626  -1.184  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.016   0.343  -1.501  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.827  -0.750  -0.511  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.474  -1.299  -0.288  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.451  -0.353   0.209  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.103  -1.019   0.449  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.145  -2.116   1.451  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.287  -2.658   1.560  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.822  -0.019   0.760  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.884   0.306  -0.045  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.023  -0.337  -1.117  1.00  0.00           O  
HETATM   12  C10 UNL     1       2.810   1.388   0.380  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.865   1.513  -0.697  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.873   2.582  -0.389  1.00  0.00           C  
HETATM   15  H1  UNL     1      -2.492   1.787  -1.910  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.020   1.766  -0.141  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.074   2.455  -1.365  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.719   0.021  -2.546  1.00  0.00           H  
HETATM   19  H5  UNL     1      -5.142   0.515  -1.552  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.521  -1.622  -0.753  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.224  -0.325   0.479  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.510  -2.241   0.359  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.142  -1.755  -1.283  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.737   0.206   1.090  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.217   0.384  -0.611  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.197  -1.460  -0.530  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.751  -2.963   1.078  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.471  -1.810   2.452  1.00  0.00           H  
HETATM   29  H15 UNL     1       1.253  -3.730   1.895  1.00  0.00           H  
HETATM   30  H16 UNL     1       1.711  -2.617   0.539  1.00  0.00           H  
HETATM   31  H17 UNL     1       1.817  -2.057   2.301  1.00  0.00           H  
HETATM   32  H18 UNL     1       3.307   1.021   1.308  1.00  0.00           H  
HETATM   33  H19 UNL     1       2.280   2.341   0.572  1.00  0.00           H  
HETATM   34  H20 UNL     1       4.375   0.550  -0.775  1.00  0.00           H  
HETATM   35  H21 UNL     1       3.383   1.788  -1.669  1.00  0.00           H  
HETATM   36  H22 UNL     1       4.997   2.754   0.702  1.00  0.00           H  
HETATM   37  H23 UNL     1       4.624   3.533  -0.928  1.00  0.00           H  
HETATM   38  H24 UNL     1       5.853   2.252  -0.792  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    9   26
CONECT    7    8   27   28
CONECT    8   29   30   31
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   32   33
CONECT   13   14   34   35
CONECT   14   36   37   38
END

HMDB0032310
     RDKit          3D
2-Heptyl butyrate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -3.3228    1.6257   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158    0.3431   -1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271   -0.7497   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -1.2993   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -0.3532    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -1.0188    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449   -2.1160    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -2.6579    1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -0.0194    0.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    0.3057   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -0.3365   -1.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    1.3879    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    1.5131   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729    2.5818   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917    1.7867   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    1.7656   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737    2.4549   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    0.0214   -2.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421    0.5153   -1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213   -1.6218   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241   -0.3245    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   -2.2413    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -1.7553   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    0.2064    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    0.3838   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968   -1.4599   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -2.9626    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -1.8097    2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -3.7298    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -2.6173    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173   -2.0574    2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073    1.0212    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795    2.3415    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    0.5498   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    1.7875   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967    2.7537    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6237    3.5331   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.2522   -0.7919 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
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 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
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 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
2-Heptyl butyric acid	Generator
1-Methylhexyl butanoate	HMDB
1-Methylhexyl butyrate	HMDB
2-Heptanol butanoate	HMDB
2-Heptyl butanoate	HMDB

Chemical Formula

C₁₂H₂₄O₂

Average Molecular Weight

200.3178

Monoisotopic Molecular Weight

200.177630012

IUPAC Name

octan-3-yl butanoate

Traditional Name

octan-3-yl butanoate

CAS Registry Number

39026-94-3

SMILES

CCCCCC(CC)OC(=O)CCC

InChI Identifier

InChI=1S/C12H24O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h11H,4-10H2,1-3H3

InChI Key

USSKZVIXWTWCGK-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: HMDB0032310)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032310)

Source

Exogenous

Food

Food (HMDB: HMDB0032310)

Exogenous (HMDB: HMDB0032310)

Endogenous

Animal

Animal (HMDB: HMDB0032310)

Endogenous (HMDB: HMDB0032310)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032310)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032310)

Lipid metabolism pathway (HMDB: HMDB0032310)

Cellular process

Cell signaling (HMDB: HMDB0032310)

Biochemical process

Lipid transport (HMDB: HMDB0032310)

Role

Biological role

Energy source (HMDB: HMDB0032310)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032310)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	210.00 °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	0.022 g/L	ALOGPS
logP	4.69	ALOGPS
logP	4.22	ChemAxon
logS	-4	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	58.66 m³·mol⁻¹	ChemAxon
Polarizability	25.08 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]+	149.628	31661259
DarkChem	[M-H]-	148.979	31661259
DeepCCS	[M+H]+	152.234	30932474
DeepCCS	[M-H]-	148.226	30932474
DeepCCS	[M-2H]-	186.099	30932474
DeepCCS	[M+Na]+	161.762	30932474
AllCCS	[M+H]+	156.1	32859911
AllCCS	[M+H-H2O]+	152.5	32859911
AllCCS	[M+NH4]+	159.4	32859911
AllCCS	[M+Na]+	160.3	32859911
AllCCS	[M-H]-	154.1	32859911
AllCCS	[M+Na-2H]-	155.5	32859911
AllCCS	[M+HCOO]-	157.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Heptyl butyrate	CCCCCC(CC)OC(=O)CCC	1536.0	Standard polar	33892256
2-Heptyl butyrate	CCCCCC(CC)OC(=O)CCC	1299.0	Standard non polar	33892256
2-Heptyl butyrate	CCCCCC(CC)OC(=O)CCC	1290.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Heptyl butyrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-074l-9300000000-a39f470d0dca2b204a2b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Heptyl butyrate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Heptyl butyrate 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 - 2-Heptyl butyrate 10V, Positive-QTOF	splash10-0udi-5890000000-7bc35242d2246055a8cb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptyl butyrate 20V, Positive-QTOF	splash10-0irr-9810000000-49e7a16a54e50b5c3952	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptyl butyrate 40V, Positive-QTOF	splash10-0596-9100000000-6522e5f9bdae70b64182	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptyl butyrate 10V, Negative-QTOF	splash10-0002-1900000000-a0888a7901551053902e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptyl butyrate 20V, Negative-QTOF	splash10-004j-5900000000-2546c991a651b4870ea3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptyl butyrate 40V, Negative-QTOF	splash10-00vi-9400000000-52b117718bbbaebb068a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptyl butyrate 10V, Negative-QTOF	splash10-002b-2900000000-51e6a9b34f9d56598839	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptyl butyrate 20V, Negative-QTOF	splash10-004r-9700000000-e124d6f22b69fd8d113f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptyl butyrate 40V, Negative-QTOF	splash10-014i-9200000000-30c1efee5dc38f87def8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptyl butyrate 10V, Positive-QTOF	splash10-05fr-9100000000-c127d7d175255cae97c4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptyl butyrate 20V, Positive-QTOF	splash10-05fu-9000000000-73db4ac92439f4e5e800	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptyl butyrate 40V, Positive-QTOF	splash10-0a4l-9100000000-d8d784d2a53aa859bc20	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

FDB009556

KNApSAcK ID

C00055618

Chemspider ID

80594

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

89307

PDB ID

Not Available

ChEBI ID

201659

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1584221

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 ]
(). EAFUS: Everything Added to Food in the United States.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2-Heptyl butyrate (HMDB0032310)

MOL for HMDB0032310 (2-Heptyl butyrate)

3D MOL for HMDB0032310 (2-Heptyl butyrate)

3D SDF for HMDB0032310 (2-Heptyl butyrate)

3D-SDF for HMDB0032310 (2-Heptyl butyrate)

PDB for HMDB0032310 (2-Heptyl butyrate)

3D PDB for HMDB0032310 (2-Heptyl butyrate)

SMILES for HMDB0032310 (2-Heptyl butyrate)

INCHI for HMDB0032310 (2-Heptyl butyrate)

Structure for HMDB0032310 (2-Heptyl butyrate)

3D Structure for HMDB0032310 (2-Heptyl butyrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra