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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-09-11 18:55:55 UTC

Update Date

2023-02-21 17:23:54 UTC

HMDB ID

HMDB0034136

Secondary Accession Numbers

HMDB34136

Metabolite Identification

Common Name

Octyl butanoate

Description

Octyl butanoate, also known as N-octyl butyrate or fema 2807, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Octyl butanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.

Structure

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

HMDB0034136
     RDKit          3D
Octyl butanoate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -4.4181   -0.3673   -1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862    0.2959   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897    0.5611    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -0.7188    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -0.3883    1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619    0.5419    0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596   -0.0837   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -1.3747   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130   -1.3272    0.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038   -0.5915   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0583   -1.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719   -0.5094    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599    0.3956   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758    1.7999   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2661   -1.4553   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050   -0.1999   -2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5642    0.1227   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1295    1.2920   -0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3995   -0.2981    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166    1.2732   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448    1.0189    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3957   -1.3013   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294   -1.3898    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363   -1.3177    1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794    0.0617    2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258    1.5097    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    0.6872    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985   -0.2718   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998    0.6316   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131   -1.8153   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837   -2.1003   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331   -1.4929    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -0.0564    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608   -0.0466   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0742    0.4363    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001    1.9470   -1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576    2.5315    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314    1.9418    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  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
  6 27  1  0
  7 28  1  0
  7 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

HMDB0034136
     RDKit          3D
Octyl butanoate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -4.4181   -0.3673   -1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862    0.2959   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897    0.5611    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -0.7188    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -0.3883    1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619    0.5419    0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596   -0.0837   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -1.3747   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130   -1.3272    0.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038   -0.5915   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0583   -1.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719   -0.5094    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599    0.3956   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758    1.7999   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2661   -1.4553   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050   -0.1999   -2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5642    0.1227   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1295    1.2920   -0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3995   -0.2981    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166    1.2732   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448    1.0189    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3957   -1.3013   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294   -1.3898    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363   -1.3177    1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794    0.0617    2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258    1.5097    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    0.6872    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985   -0.2718   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998    0.6316   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131   -1.8153   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837   -2.1003   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331   -1.4929    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -0.0564    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608   -0.0466   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0742    0.4363    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001    1.9470   -1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576    2.5315    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314    1.9418    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  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
  6 27  1  0
  7 28  1  0
  7 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                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.971  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.637  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.969  -6.875   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.636  -4.565   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   11                                                       
CONECT   10    4   12                                                       
CONECT   11    9   14                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0034136
HETATM    1  C1  UNL     1      -4.418  -0.367  -1.665  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.686   0.296  -0.335  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.390   0.561   0.408  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.639  -0.719   0.675  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.375  -0.388   1.419  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.462   0.542   0.661  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.060  -0.084  -0.656  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.647  -1.375  -0.440  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.813  -1.327   0.300  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.904  -0.591  -0.065  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.800   0.058  -1.132  1.00  0.00           O  
HETATM   12  C10 UNL     1       4.172  -0.509   0.694  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.160   0.396  -0.003  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.576   1.800  -0.126  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.266  -1.455  -1.583  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.305  -0.200  -2.304  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.564   0.123  -2.196  1.00  0.00           H  
HETATM   18  H4  UNL     1      -5.129   1.292  -0.562  1.00  0.00           H  
HETATM   19  H5  UNL     1      -5.399  -0.298   0.234  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.817   1.273  -0.182  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.645   1.019   1.378  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.396  -1.301  -0.217  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.229  -1.390   1.353  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.836  -1.318   1.713  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.679   0.062   2.408  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.926   1.510   0.431  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.421   0.687   1.329  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.998  -0.272  -1.210  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.500   0.632  -1.299  1.00  0.00           H  
HETATM   30  H16 UNL     1       0.913  -1.815  -1.447  1.00  0.00           H  
HETATM   31  H17 UNL     1      -0.084  -2.100  -0.012  1.00  0.00           H  
HETATM   32  H18 UNL     1       4.633  -1.493   0.831  1.00  0.00           H  
HETATM   33  H19 UNL     1       3.941  -0.056   1.701  1.00  0.00           H  
HETATM   34  H20 UNL     1       5.361  -0.047  -1.006  1.00  0.00           H  
HETATM   35  H21 UNL     1       6.074   0.436   0.611  1.00  0.00           H  
HETATM   36  H22 UNL     1       4.300   1.947  -1.187  1.00  0.00           H  
HETATM   37  H23 UNL     1       5.358   2.531   0.169  1.00  0.00           H  
HETATM   38  H24 UNL     1       3.731   1.942   0.560  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   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

HMDB0034136
     RDKit          3D
Octyl butanoate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -4.4181   -0.3673   -1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862    0.2959   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897    0.5611    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -0.7188    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -0.3883    1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619    0.5419    0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596   -0.0837   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -1.3747   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130   -1.3272    0.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038   -0.5915   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0583   -1.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719   -0.5094    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599    0.3956   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758    1.7999   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2661   -1.4553   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050   -0.1999   -2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5642    0.1227   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1295    1.2920   -0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3995   -0.2981    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166    1.2732   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448    1.0189    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3957   -1.3013   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294   -1.3898    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363   -1.3177    1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794    0.0617    2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258    1.5097    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    0.6872    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985   -0.2718   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998    0.6316   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131   -1.8153   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837   -2.1003   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331   -1.4929    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -0.0564    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608   -0.0466   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0742    0.4363    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001    1.9470   -1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576    2.5315    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314    1.9418    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  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
  6 27  1  0
  7 28  1  0
  7 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
Octyl butanoic acid	Generator
Butanoic acid, octyl ester	HMDB
Butyric acid, octyl ester	HMDB
Butyric acid, octyl ester (8ci)	HMDB
FEMA 2807	HMDB
N-Octyl butanoate	HMDB
N-Octyl butyrate	HMDB
N-Octyl N-butyrate	HMDB
Octyl butyrate	HMDB
Octyl butyric acid	Generator

Chemical Formula

C₁₂H₂₄O₂

Average Molecular Weight

200.3178

Monoisotopic Molecular Weight

200.177630012

IUPAC Name

octyl butanoate

Traditional Name

butanoic acid, octyl ester

CAS Registry Number

110-39-4

SMILES

CCCCCCCCOC(=O)CCC

InChI Identifier

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

InChI Key

PWLNAUNEAKQYLH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010420 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Feces (HMDB: HMDB0034136)
Urine (HMDB: HMDB0034136)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034136)

Source

Endogenous

Endogenous (HMDB: HMDB0034136)

Plant

Plant (HMDB: HMDB0034136)

Animal

Animal (HMDB: HMDB0034136)

Exogenous

Food

Food (HMDB: HMDB0034136)

Vegetable

Root vegetable

Parsnip (FooDB: FOOD00129)

Fruit

Pome

Asian pear (FooDB: FOOD00291)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034136)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034136)

Cellular process

Cell signaling (HMDB: HMDB0034136)

Biochemical process

Lipid transport (HMDB: HMDB0034136)

Role

Biological role

Energy storage (HMDB: HMDB0034136)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034136)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-55.6 °C	Not Available
Boiling Point	224.00 to 226.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0 slightly	The Good Scents Company Information System
LogP	4.861 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0091 g/L	ALOGPS
logP	4.82	ALOGPS
logP	4.17	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	58.92 m³·mol⁻¹	ChemAxon
Polarizability	25.73 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]+	149.698	31661259
DarkChem	[M-H]-	147.126	31661259
DeepCCS	[M+H]+	154.098	30932474
DeepCCS	[M-H]-	150.105	30932474
DeepCCS	[M-2H]-	188.11	30932474
DeepCCS	[M+Na]+	163.702	30932474
AllCCS	[M+H]+	153.6	32859911
AllCCS	[M+H-H2O]+	150.1	32859911
AllCCS	[M+NH4]+	156.9	32859911
AllCCS	[M+Na]+	157.8	32859911
AllCCS	[M-H]-	154.5	32859911
AllCCS	[M+Na-2H]-	155.9	32859911
AllCCS	[M+HCOO]-	157.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Octyl butanoate	CCCCCCCCOC(=O)CCC	1610.9	Standard polar	33892256
Octyl butanoate	CCCCCCCCOC(=O)CCC	1377.7	Standard non polar	33892256
Octyl butanoate	CCCCCCCCOC(=O)CCC	1412.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Octyl butanoate EI-B (Non-derivatized)	splash10-0596-9000000000-af458bf758cc1f14e6a1	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Octyl butanoate EI-B (Non-derivatized)	splash10-0596-9000000000-af458bf758cc1f14e6a1	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octyl butanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9200000000-6f2b7c6f78ccfecaba0e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octyl butanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-05fu-9000000000-6a260d190744c01a1d92	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl butanoate 10V, Positive-QTOF	splash10-0udi-5590000000-c2ce325969658c3e9058	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl butanoate 20V, Positive-QTOF	splash10-03k9-9810000000-d4b6564a769af1ddf89a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl butanoate 40V, Positive-QTOF	splash10-052f-9100000000-5e4c015fd6f730c6cd1f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl butanoate 10V, Negative-QTOF	splash10-00kb-6900000000-4c3fe473f137ce91421e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl butanoate 20V, Negative-QTOF	splash10-00kr-9300000000-928cd7f67bd1de5d5acc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl butanoate 40V, Negative-QTOF	splash10-00kf-9100000000-e3f6fc9430f9641cab0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl butanoate 10V, Negative-QTOF	splash10-004s-5900000000-87d5c22b563ec03fed4b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl butanoate 20V, Negative-QTOF	splash10-000i-9200000000-0ea2412a4d48c348ea29	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl butanoate 40V, Negative-QTOF	splash10-014i-9100000000-67bc9cbc874baf6aa8d3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl butanoate 10V, Positive-QTOF	splash10-00di-9100000000-64779993c65353604323	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl butanoate 20V, Positive-QTOF	splash10-0abc-9000000000-749671578eb08c58eb77	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl butanoate 40V, Positive-QTOF	splash10-052f-9000000000-6119c1b1f01858d87620	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

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected and Quantified	0-33014.207 nmol/g wet feces	Children (1-13 years old)	Not Specified	Normal	21970810	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected and Quantified	0-32132.275 nmol/g wet feces	Children (1-13 years old)	Not Specified	Treated celiac disease	21970810	details

Associated Disorders and Diseases

Disease References

Celiac disease
Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]

Associated OMIM IDs

212750 (Celiac disease)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012410

KNApSAcK ID

C00053589

Chemspider ID

54989

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61030

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1031851

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 Octyl butanoate (HMDB0034136)

MOL for HMDB0034136 (Octyl butanoate)

3D MOL for HMDB0034136 (Octyl butanoate)

3D SDF for HMDB0034136 (Octyl butanoate)

3D-SDF for HMDB0034136 (Octyl butanoate)

PDB for HMDB0034136 (Octyl butanoate)

3D PDB for HMDB0034136 (Octyl butanoate)

SMILES for HMDB0034136 (Octyl butanoate)

INCHI for HMDB0034136 (Octyl butanoate)

Structure for HMDB0034136 (Octyl butanoate)

3D Structure for HMDB0034136 (Octyl butanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra