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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 05:25:17 UTC

Update Date

2021-09-24 05:25:17 UTC

HMDB ID

HMDB0303890

Secondary Accession Numbers

None

Metabolite Identification

Common Name

butyl octanoate

Description

Butyl octanoate, also known as butyl caprylate, 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 very few articles have been published on Butyl octanoate.

Structure

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

HMDB0303890
     RDKit          3D
butyl octanoate
 38 37  0  0  0  0  0  0  0  0999 V2000
    4.9875    1.4421   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1924   -0.0395   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211   -0.8953    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -0.9129    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974    0.3485    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    0.0947    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111   -0.8148    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792   -0.9449    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -2.0289    0.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876    0.1399    1.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661    0.0947    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360   -0.1868   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298   -0.2072   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9331    1.1297   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591    1.8878   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341    1.9319   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    1.7454    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738   -0.2977   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -0.2824   -1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -1.9543    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741   -0.5670    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -1.4373   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -1.6203    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257    0.8093    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130    1.1361   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868   -0.3644   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889    1.0832    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861   -0.3671    2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441   -1.8126    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190    1.0988    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -0.6354    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443    0.6229   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514   -1.1030   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8150   -0.9532    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5946   -0.4986   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4336    1.9328   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0067    1.0946   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977    1.3310    0.8533 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  2  0
  8 10  1  0
 10 11  1  0
 11 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
 11 30  1  0
 11 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

HMDB0303890
     RDKit          3D
butyl octanoate
 38 37  0  0  0  0  0  0  0  0999 V2000
    4.9875    1.4421   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1924   -0.0395   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211   -0.8953    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -0.9129    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974    0.3485    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    0.0947    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111   -0.8148    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792   -0.9449    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -2.0289    0.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876    0.1399    1.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661    0.0947    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360   -0.1868   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298   -0.2072   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9331    1.1297   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591    1.8878   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341    1.9319   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    1.7454    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738   -0.2977   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -0.2824   -1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -1.9543    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741   -0.5670    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -1.4373   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -1.6203    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257    0.8093    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130    1.1361   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868   -0.3644   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889    1.0832    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861   -0.3671    2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441   -1.8126    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190    1.0988    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -0.6354    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443    0.6229   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514   -1.1030   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8150   -0.9532    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5946   -0.4986   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4336    1.9328   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0067    1.0946   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977    1.3310    0.8533 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  2  0
  8 10  1  0
 10 11  1  0
 11 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
 11 30  1  0
 11 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    MOLECULE: 11517                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       8.415   1.155   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       9.748  -1.155   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.750   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.083   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.416   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.417   1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.082   1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.751   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.748   0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.085   1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.748   1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.414   0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.080   1.155   0.000  0.00  0.00           C+0
CONECT    1    9   12                                                       
CONECT    2    9                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    1    2    7                                                  
CONECT   10    8                                                            
CONECT   11   12   13                                                       
CONECT   12    1   11                                                       
CONECT   13   11   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0303890
HETATM    1  C1  UNL     1       4.987   1.442  -0.518  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.192  -0.040  -0.640  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.421  -0.895   0.297  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.952  -0.913   0.156  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.197   0.348   0.287  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.713   0.095   0.125  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.211  -0.815   1.205  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.279  -0.945   0.941  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.682  -2.029   0.495  1.00  0.00           O  
HETATM   10  O2  UNL     1      -2.088   0.140   1.208  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.466   0.095   0.984  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.836  -0.187  -0.447  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.330  -0.207  -0.604  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.933   1.130  -0.220  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.459   1.888  -1.373  1.00  0.00           H  
HETATM   16  H2  UNL     1       6.034   1.932  -0.467  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.529   1.745   0.426  1.00  0.00           H  
HETATM   18  H4  UNL     1       6.274  -0.298  -0.509  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.923  -0.282  -1.721  1.00  0.00           H  
HETATM   20  H6  UNL     1       4.809  -1.954   0.172  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.674  -0.567   1.349  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.674  -1.437  -0.811  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.507  -1.620   0.940  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.326   0.809   1.299  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.513   1.136  -0.444  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.487  -0.364  -0.864  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.189   1.083   0.132  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.286  -0.367   2.221  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.644  -1.813   1.213  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.919   1.099   1.236  1.00  0.00           H  
HETATM   31  H17 UNL     1      -3.927  -0.635   1.662  1.00  0.00           H  
HETATM   32  H18 UNL     1      -3.444   0.623  -1.130  1.00  0.00           H  
HETATM   33  H19 UNL     1      -3.351  -1.103  -0.798  1.00  0.00           H  
HETATM   34  H20 UNL     1      -5.815  -0.953   0.072  1.00  0.00           H  
HETATM   35  H21 UNL     1      -5.595  -0.499  -1.636  1.00  0.00           H  
HETATM   36  H22 UNL     1      -5.434   1.933  -0.793  1.00  0.00           H  
HETATM   37  H23 UNL     1      -7.007   1.095  -0.520  1.00  0.00           H  
HETATM   38  H24 UNL     1      -5.898   1.331   0.853  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    9   10
CONECT   10   11
CONECT   11   12   30   31
CONECT   12   13   32   33
CONECT   13   14   34   35
CONECT   14   36   37   38
END

HMDB0303890
     RDKit          3D
butyl octanoate
 38 37  0  0  0  0  0  0  0  0999 V2000
    4.9875    1.4421   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1924   -0.0395   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211   -0.8953    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -0.9129    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974    0.3485    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    0.0947    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111   -0.8148    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792   -0.9449    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -2.0289    0.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876    0.1399    1.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661    0.0947    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360   -0.1868   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298   -0.2072   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9331    1.1297   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591    1.8878   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341    1.9319   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    1.7454    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738   -0.2977   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -0.2824   -1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -1.9543    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741   -0.5670    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -1.4373   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -1.6203    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257    0.8093    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130    1.1361   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868   -0.3644   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889    1.0832    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861   -0.3671    2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441   -1.8126    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190    1.0988    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -0.6354    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443    0.6229   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514   -1.1030   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8150   -0.9532    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5946   -0.4986   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4336    1.9328   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0067    1.0946   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977    1.3310    0.8533 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  2  0
  8 10  1  0
 10 11  1  0
 11 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
 11 30  1  0
 11 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
Butyl caprylate	ChEBI
N-Butyl octanoate	ChEBI
N-Butylcaprylate	ChEBI
Butyl caprylic acid	Generator
N-Butyl octanoic acid	Generator
N-Butylcaprylic acid	Generator
Butyl octanoic acid	Generator
Butyl caproate	MeSH

Chemical Formula

C₁₂H₂₄O₂

Average Molecular Weight

200.3178

Monoisotopic Molecular Weight

200.177630012

IUPAC Name

butyl octanoate

Traditional Name

butyl octanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)OCCCC

InChI Identifier

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

InChI Key

PSXNDMJWRZYVTM-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

octanoate ester (CHEBI:87380 )

Ontology

Exogenous (HMDB: HMDB0303890)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.73	ALOGPS
logP	4.17	ChemAxon
logS	-4.2	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	25.66 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	153.698	32859911
AllCCS	[M+H-H2O]+	150.187	32859911
AllCCS	[M+Na]+	157.899	32859911
AllCCS	[M+NH4]+	156.96	32859911
AllCCS	[M-H]-	154.491	32859911
AllCCS	[M+Na-2H]-	155.948	32859911
AllCCS	[M+HCOO]-	157.646	32859911
DeepCCS	[M+H]+	154.263	30932474
DeepCCS	[M-H]-	150.563	30932474
DeepCCS	[M-2H]-	188.339	30932474
DeepCCS	[M+Na]+	163.838	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - butyl octanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-056s-9500000000-5e2fd4ef970d4bd314f0	2016-09-22	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 octanoate 10V, Positive-QTOF	splash10-0udi-2590000000-578d63e4c6398a51559a	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - butyl octanoate 20V, Positive-QTOF	splash10-056r-9510000000-9d7e15b5cb386525493c	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - butyl octanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-b84509a48df59ebf1de4	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - butyl octanoate 10V, Negative-QTOF	splash10-002b-1900000000-ad273cd70003ae890416	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - butyl octanoate 20V, Negative-QTOF	splash10-002g-3900000000-711fd3d2d876ee0f4195	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - butyl octanoate 40V, Negative-QTOF	splash10-054p-9300000000-ab0a57b29ebb11ba02d8	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - butyl octanoate 10V, Positive-QTOF	splash10-0zi0-9330000000-36b6ce1db4864bc00031	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - butyl octanoate 20V, Positive-QTOF	splash10-0a4i-9000000000-42cc06b9fc7210ad4266	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - butyl octanoate 40V, Positive-QTOF	splash10-0a4i-9000000000-646004a2c1c87d800e1f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - butyl octanoate 10V, Negative-QTOF	splash10-0002-3900000000-a44411703d1a6a2e44b4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - butyl octanoate 20V, Negative-QTOF	splash10-052b-1900000000-76070688ce2993562aac	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - butyl octanoate 40V, Negative-QTOF	splash10-00fr-9400000000-7c3a1583155abfc25366	2021-10-21	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029730

KNApSAcK ID

C00035548

Chemspider ID

11033

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11517

PDB ID

Not Available

ChEBI ID

87380

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1013701

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for butyl octanoate (HMDB0303890)

MOL for HMDB0303890 (butyl octanoate)

3D MOL for HMDB0303890 (butyl octanoate)

3D SDF for HMDB0303890 (butyl octanoate)

3D-SDF for HMDB0303890 (butyl octanoate)

PDB for HMDB0303890 (butyl octanoate)

3D PDB for HMDB0303890 (butyl octanoate)

SMILES for HMDB0303890 (butyl octanoate)

INCHI for HMDB0303890 (butyl octanoate)

Structure for HMDB0303890 (butyl octanoate)

3D Structure for HMDB0303890 (butyl octanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra