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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 05:26:42 UTC

Update Date

2021-09-24 05:26:42 UTC

HMDB ID

HMDB0303893

Secondary Accession Numbers

None

Metabolite Identification

Common Name

butyl decanoate

Description

butyl decanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on butyl decanoate.

Structure

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

HMDB0303893
     RDKit          3D
butyl decanoate
 44 43  0  0  0  0  0  0  0  0999 V2000
    5.4660    2.0452    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2843    0.7393   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8882    0.1926   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540   -1.0923   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260   -1.7648   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -2.1070    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182   -2.7757    0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341   -1.9232    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308   -0.6208    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832    0.1352    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    1.2627    1.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432   -0.3893   -0.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479    0.2017   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341    0.4101   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7662    1.0524   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8251    1.2367    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5036    2.3996    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214    1.8698    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    2.7801   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    0.8513   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039   -0.0234   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838    0.0488    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263    0.9222   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389   -1.8090   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -0.8884   -2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312   -2.6734   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -1.0393   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322   -2.8110    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642   -1.1813    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -3.1260    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   -3.6840    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726   -1.6726   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006   -2.4452    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129   -0.0120    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949   -0.7799    2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946    1.1290   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109   -0.5044   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1414    0.9793    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563   -0.5817    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1118    0.4685   -1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4478    2.0657   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6964    0.5734    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4063    0.9743    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1511    2.2849    0.4885 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
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
M  END


  Mrv1533004261514522D          

 16 15  0  0  0  0            999 V2000
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303893

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC(=O)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h3-13H2,1-2H3

> <INCHI_KEY>
ZRNCNTSXSYXHOW-UHFFFAOYSA-N

> <FORMULA>
C14H28O2

> <MOLECULAR_WEIGHT>
228.376

> <EXACT_MASS>
228.208930142

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
29.88353512389523

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl decanoate

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
5.058963858333334

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727556391794

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
68.12030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl decanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303893
     RDKit          3D
butyl decanoate
 44 43  0  0  0  0  0  0  0  0999 V2000
    5.4660    2.0452    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2843    0.7393   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8882    0.1926   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540   -1.0923   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260   -1.7648   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -2.1070    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182   -2.7757    0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341   -1.9232    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308   -0.6208    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832    0.1352    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    1.2627    1.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432   -0.3893   -0.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479    0.2017   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341    0.4101   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7662    1.0524   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8251    1.2367    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5036    2.3996    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214    1.8698    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    2.7801   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    0.8513   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039   -0.0234   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838    0.0488    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263    0.9222   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389   -1.8090   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -0.8884   -2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312   -2.6734   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -1.0393   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322   -2.8110    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642   -1.1813    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -3.1260    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   -3.6840    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726   -1.6726   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006   -2.4452    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129   -0.0120    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949   -0.7799    2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946    1.1290   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109   -0.5044   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1414    0.9793    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563   -0.5817    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1118    0.4685   -1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4478    2.0657   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6964    0.5734    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4063    0.9743    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1511    2.2849    0.4885 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
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      24.529   6.462   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      25.863   8.772   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.198   8.772   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                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0303893
HETATM    1  C1  UNL     1       5.466   2.045   0.251  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.284   0.739  -0.490  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.888   0.193  -0.208  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.754  -1.092  -0.957  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.426  -1.765  -0.785  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.143  -2.107   0.667  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.818  -2.776   0.823  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.334  -1.923   0.351  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.431  -0.621   1.109  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.583   0.135   0.574  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.883   1.263   1.037  1.00  0.00           O  
HETATM   12  O2  UNL     1      -2.343  -0.389  -0.440  1.00  0.00           O  
HETATM   13  C11 UNL     1      -3.448   0.202  -1.033  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.534   0.410  -0.025  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.766   1.052  -0.632  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.825   1.237   0.432  1.00  0.00           C  
HETATM   17  H1  UNL     1       6.504   2.400   0.125  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.221   1.870   1.315  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.749   2.780  -0.210  1.00  0.00           H  
HETATM   20  H4  UNL     1       5.384   0.851  -1.580  1.00  0.00           H  
HETATM   21  H5  UNL     1       6.004  -0.023  -0.127  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.784   0.049   0.886  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.126   0.922  -0.551  1.00  0.00           H  
HETATM   24  H8  UNL     1       4.539  -1.809  -0.609  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.893  -0.888  -2.031  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.431  -2.673  -1.423  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.635  -1.039  -1.092  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.932  -2.811   0.981  1.00  0.00           H  
HETATM   29  H13 UNL     1       2.164  -1.181   1.254  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.650  -3.126   1.850  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.823  -3.684   0.173  1.00  0.00           H  
HETATM   32  H16 UNL     1      -0.273  -1.673  -0.717  1.00  0.00           H  
HETATM   33  H17 UNL     1      -1.301  -2.445   0.497  1.00  0.00           H  
HETATM   34  H18 UNL     1       0.513  -0.012   0.999  1.00  0.00           H  
HETATM   35  H19 UNL     1      -0.595  -0.780   2.192  1.00  0.00           H  
HETATM   36  H20 UNL     1      -3.195   1.129  -1.593  1.00  0.00           H  
HETATM   37  H21 UNL     1      -3.811  -0.504  -1.835  1.00  0.00           H  
HETATM   38  H22 UNL     1      -4.141   0.979   0.819  1.00  0.00           H  
HETATM   39  H23 UNL     1      -4.856  -0.582   0.354  1.00  0.00           H  
HETATM   40  H24 UNL     1      -6.112   0.468  -1.487  1.00  0.00           H  
HETATM   41  H25 UNL     1      -5.448   2.066  -1.001  1.00  0.00           H  
HETATM   42  H26 UNL     1      -7.696   0.573   0.215  1.00  0.00           H  
HETATM   43  H27 UNL     1      -6.406   0.974   1.433  1.00  0.00           H  
HETATM   44  H28 UNL     1      -7.151   2.285   0.488  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   36   37
CONECT   14   15   38   39
CONECT   15   16   40   41
CONECT   16   42   43   44
END

HMDB0303893
     RDKit          3D
butyl decanoate
 44 43  0  0  0  0  0  0  0  0999 V2000
    5.4660    2.0452    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2843    0.7393   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8882    0.1926   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540   -1.0923   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260   -1.7648   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -2.1070    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182   -2.7757    0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341   -1.9232    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308   -0.6208    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832    0.1352    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    1.2627    1.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432   -0.3893   -0.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479    0.2017   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341    0.4101   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7662    1.0524   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8251    1.2367    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5036    2.3996    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214    1.8698    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    2.7801   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    0.8513   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039   -0.0234   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838    0.0488    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263    0.9222   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389   -1.8090   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -0.8884   -2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312   -2.6734   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -1.0393   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322   -2.8110    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642   -1.1813    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -3.1260    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   -3.6840    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726   -1.6726   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006   -2.4452    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129   -0.0120    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949   -0.7799    2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946    1.1290   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109   -0.5044   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1414    0.9793    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563   -0.5817    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1118    0.4685   -1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4478    2.0657   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6964    0.5734    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4063    0.9743    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1511    2.2849    0.4885 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
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Butyl decanoic acid	Generator
Decanoic acid butyl ester	MeSH

Chemical Formula

C₁₄H₂₈O₂

Average Molecular Weight

228.376

Monoisotopic Molecular Weight

228.208930142

IUPAC Name

butyl decanoate

Traditional Name

butyl decanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)OCCCC

InChI Identifier

InChI=1S/C14H28O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h3-13H2,1-2H3

InChI Key

ZRNCNTSXSYXHOW-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

Physiological effect

Organoleptic effect

Odor

whiskey

Disposition

Not Available

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	5.69	ALOGPS
logP	5.06	ChemAxon
logS	-5.3	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	12	ChemAxon
Refractivity	68.12 m³·mol⁻¹	ChemAxon
Polarizability	29.88 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	162.943	32859911
AllCCS	[M+H-H2O]+	159.655	32859911
AllCCS	[M+Na]+	166.871	32859911
AllCCS	[M+NH4]+	165.994	32859911
AllCCS	[M-H]-	163.386	32859911
AllCCS	[M+Na-2H]-	164.649	32859911
AllCCS	[M+HCOO]-	166.154	32859911
DeepCCS	[M+H]+	161.16	30932474
DeepCCS	[M-H]-	157.243	30932474
DeepCCS	[M-2H]-	194.967	30932474
DeepCCS	[M+Na]+	170.631	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - butyl decanoate 10V, Positive-QTOF	splash10-004i-0390000000-59151592b1910c26a4a9	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - butyl decanoate 20V, Positive-QTOF	splash10-0a6r-7920000000-70be1fee0d006433e2bf	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - butyl decanoate 40V, Positive-QTOF	splash10-0a4l-9100000000-56fd11236840570ca3f8	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - butyl decanoate 10V, Negative-QTOF	splash10-0fb9-1790000000-ff9cabb19a1217081fdb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - butyl decanoate 20V, Negative-QTOF	splash10-0fk9-1910000000-d479aab8deb49da37328	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - butyl decanoate 40V, Negative-QTOF	splash10-0pkc-9700000000-1096cf997a94b2d2b4f3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - butyl decanoate 10V, Positive-QTOF	splash10-056r-9470000000-548c5a15f5a05be69c86	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - butyl decanoate 20V, Positive-QTOF	splash10-0a4i-9100000000-00ab090051354f21f944	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - butyl decanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-eeef899d6cbc7e246fa8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - butyl decanoate 10V, Negative-QTOF	splash10-004i-0490000000-0260b8f0f78b5dbac45e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - butyl decanoate 20V, Negative-QTOF	splash10-004i-1980000000-009589bf09833dcaf760	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - butyl decanoate 40V, Negative-QTOF	splash10-00fu-6900000000-78d9f74b73b57b87e028	2021-10-21	Wishart Lab	View Spectrum

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

FDB029734

KNApSAcK ID

C00035547

Chemspider ID

32591

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for butyl decanoate (HMDB0303893)

MOL for HMDB0303893 (butyl decanoate)

3D MOL for HMDB0303893 (butyl decanoate)

3D SDF for HMDB0303893 (butyl decanoate)

3D-SDF for HMDB0303893 (butyl decanoate)

PDB for HMDB0303893 (butyl decanoate)

3D PDB for HMDB0303893 (butyl decanoate)

SMILES for HMDB0303893 (butyl decanoate)

INCHI for HMDB0303893 (butyl decanoate)

Structure for HMDB0303893 (butyl decanoate)

3D Structure for HMDB0303893 (butyl decanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra