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Showing metabocard for butyl octanoate (HMDB0303890)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:25:17 UTC
Update Date2021-09-24 05:25:17 UTC
HMDB IDHMDB0303890
Secondary Accession NumbersNone
Metabolite Identification
Common Namebutyl octanoate
DescriptionButyl 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303890 (butyl octanoate)

11517
  Mrv0541 02241223092D          

 14 13  0  0  0  0            999 V2000
    4.5080    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303890 (butyl octanoate)

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
Download

3D SDF for HMDB0303890 (butyl octanoate)

11517
  Mrv0541 02241223092D          

 14 13  0  0  0  0            999 V2000
    4.5080    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303890

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C12H24O2

> <MOLECULAR_WEIGHT>
200.3178

> <EXACT_MASS>
200.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.65963032935756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl octanoate

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.169826528333333

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0327275563917295

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
58.9183

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl octanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303890 (butyl octanoate)

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
Download

PDB for HMDB0303890 (butyl octanoate)

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
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3D PDB for HMDB0303890 (butyl octanoate)

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
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SMILES for HMDB0303890 (butyl octanoate)

CCCCCCCC(=O)OCCCC
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INCHI for HMDB0303890 (butyl octanoate)

InChI=1S/C12H24O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h3-11H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Butyl caprylateChEBI
N-Butyl octanoateChEBI
N-ButylcaprylateChEBI
Butyl caprylic acidGenerator
N-Butyl octanoic acidGenerator
N-Butylcaprylic acidGenerator
Butyl octanoic acidGenerator
Butyl caproateMeSH
Chemical FormulaC12H24O2
Average Molecular Weight200.3178
Monoisotopic Molecular Weight200.177630012
IUPAC Namebutyl octanoate
Traditional Namebutyl octanoate
CAS Registry NumberNot 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 KeyPSXNDMJWRZYVTM-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty 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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.73ALOGPS
logP4.17ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity58.92 m³·mol⁻¹ChemAxon
Polarizability25.66 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+153.69832859911
AllCCS[M+H-H2O]+150.18732859911
AllCCS[M+Na]+157.89932859911
AllCCS[M+NH4]+156.9632859911
AllCCS[M-H]-154.49132859911
AllCCS[M+Na-2H]-155.94832859911
AllCCS[M+HCOO]-157.64632859911
DeepCCS[M+H]+154.26330932474
DeepCCS[M-H]-150.56330932474
DeepCCS[M-2H]-188.33930932474
DeepCCS[M+Na]+163.83830932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - butyl octanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-056s-9500000000-5e2fd4ef970d4bd314f02016-09-22Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - butyl octanoate 10V, Positive-QTOFsplash10-0udi-2590000000-578d63e4c6398a51559a2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - butyl octanoate 20V, Positive-QTOFsplash10-056r-9510000000-9d7e15b5cb386525493c2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - butyl octanoate 40V, Positive-QTOFsplash10-0a4l-9000000000-b84509a48df59ebf1de42016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - butyl octanoate 10V, Negative-QTOFsplash10-002b-1900000000-ad273cd70003ae8904162016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - butyl octanoate 20V, Negative-QTOFsplash10-002g-3900000000-711fd3d2d876ee0f41952016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - butyl octanoate 40V, Negative-QTOFsplash10-054p-9300000000-ab0a57b29ebb11ba02d82016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - butyl octanoate 10V, Positive-QTOFsplash10-0zi0-9330000000-36b6ce1db4864bc000312021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - butyl octanoate 20V, Positive-QTOFsplash10-0a4i-9000000000-42cc06b9fc7210ad42662021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - butyl octanoate 40V, Positive-QTOFsplash10-0a4i-9000000000-646004a2c1c87d800e1f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - butyl octanoate 10V, Negative-QTOFsplash10-0002-3900000000-a44411703d1a6a2e44b42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - butyl octanoate 20V, Negative-QTOFsplash10-052b-1900000000-76070688ce2993562aac2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - butyl octanoate 40V, Negative-QTOFsplash10-00fr-9400000000-7c3a1583155abfc253662021-10-21Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029730
KNApSAcK IDC00035548
Chemspider ID11033
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11517
PDB IDNot Available
ChEBI ID87380
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1013701
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available