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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:43 UTC

Update Date

2022-03-07 02:53:17 UTC

HMDB ID

HMDB0032249

Secondary Accession Numbers

HMDB32249

Metabolite Identification

Common Name

Dodecyl butyrate

Description

Dodecyl butyrate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Dodecyl butyrate.

Structure

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

HMDB0032249
     RDKit          3D
Dodecyl butyrate
 50 49  0  0  0  0  0  0  0  0999 V2000
    6.8449   -0.0034    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976    1.3705    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2824    1.9909    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092    1.3310    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340   -0.0685    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187   -0.5268   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -1.9288    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988   -2.5898   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -2.1519   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409   -0.8245   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584   -0.7786   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149    0.5423   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957    0.6632   -0.6274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704    0.5855    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340    0.3925    1.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352    0.7219    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9228    0.9494   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4008    1.0947   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8949   -0.0541    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300   -0.3355    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8913   -0.7178    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066    1.3890   -0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    2.0304    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    3.0928    0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617    2.0176    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943    1.3846   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119    2.0029    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104   -0.7422   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463   -0.1808    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    0.1794    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -0.4051   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733   -2.5415   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   -2.0766    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -3.7206   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504   -2.6556   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382   -2.9070   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6515   -2.2932    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -0.6608   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467    0.0556   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920   -0.9298    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -1.5858   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145    0.6456   -2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936    1.4064   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545   -0.2168    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4769    1.5244    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126    1.9320   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5998    0.1967   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7485    2.1352   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7953    0.8300    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8896    0.4312   -1.1418 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
M  END

  Mrv0541 05061306262D          

 18 17  0  0  0  0            999 V2000
   -7.3145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032249

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCOC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-15-18-16(17)14-4-2/h3-15H2,1-2H3

> <INCHI_KEY>
JEPXJYKYHMEESP-UHFFFAOYSA-N

> <FORMULA>
C16H32O2

> <MOLECULAR_WEIGHT>
256.4241

> <EXACT_MASS>
256.240230268

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
34.21125714912822

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dodecyl butanoate

> <ALOGPS_LOGP>
6.74

> <JCHEM_LOGP>
5.948101188333332

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0326196832292425

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
77.32229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecyl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032249
     RDKit          3D
Dodecyl butyrate
 50 49  0  0  0  0  0  0  0  0999 V2000
    6.8449   -0.0034    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976    1.3705    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2824    1.9909    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092    1.3310    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340   -0.0685    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187   -0.5268   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -1.9288    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988   -2.5898   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -2.1519   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409   -0.8245   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584   -0.7786   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149    0.5423   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957    0.6632   -0.6274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704    0.5855    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340    0.3925    1.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352    0.7219    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9228    0.9494   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4008    1.0947   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8949   -0.0541    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300   -0.3355    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8913   -0.7178    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066    1.3890   -0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    2.0304    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    3.0928    0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617    2.0176    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943    1.3846   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119    2.0029    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104   -0.7422   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463   -0.1808    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    0.1794    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -0.4051   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733   -2.5415   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   -2.0766    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -3.7206   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504   -2.6556   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382   -2.9070   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6515   -2.2932    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -0.6608   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467    0.0556   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920   -0.9298    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -1.5858   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145    0.6456   -2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936    1.4064   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545   -0.2168    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4769    1.5244    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126    1.9320   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5998    0.1967   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7485    2.1352   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7953    0.8300    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8896    0.4312   -1.1418 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -13.654  -7.232   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.685  -7.232   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.320  -8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.352  -8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.986  -7.232   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.653  -8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.319  -7.232   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.985  -8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.652  -7.232   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.318  -8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.984  -7.232   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.651  -8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.317  -7.232   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.018  -7.232   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.017  -8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.684  -8.002   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.684  -9.542   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.351  -7.232   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   14                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   15                                                       
CONECT   14    4   16                                                       
CONECT   15   13   18                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0032249
HETATM    1  C1  UNL     1       6.845  -0.003   0.892  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.598   1.371   0.370  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.282   1.991   0.636  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.109   1.331   0.017  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.834  -0.068   0.385  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.519  -0.527  -0.324  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.258  -1.929   0.055  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.099  -2.590  -0.543  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.280  -2.152  -0.352  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.741  -0.825  -0.803  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.258  -0.779  -0.470  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.815   0.542  -0.897  1.00  0.00           C  
HETATM   13  O1  UNL     1      -4.196   0.663  -0.627  1.00  0.00           O  
HETATM   14  C13 UNL     1      -4.770   0.586   0.616  1.00  0.00           C  
HETATM   15  O2  UNL     1      -4.034   0.393   1.610  1.00  0.00           O  
HETATM   16  C14 UNL     1      -6.235   0.722   0.827  1.00  0.00           C  
HETATM   17  C15 UNL     1      -6.923   0.949  -0.515  1.00  0.00           C  
HETATM   18  C16 UNL     1      -8.401   1.095  -0.372  1.00  0.00           C  
HETATM   19  H1  UNL     1       7.895  -0.054   1.327  1.00  0.00           H  
HETATM   20  H2  UNL     1       6.130  -0.336   1.653  1.00  0.00           H  
HETATM   21  H3  UNL     1       6.891  -0.718   0.052  1.00  0.00           H  
HETATM   22  H4  UNL     1       6.807   1.389  -0.742  1.00  0.00           H  
HETATM   23  H5  UNL     1       7.425   2.030   0.779  1.00  0.00           H  
HETATM   24  H6  UNL     1       5.319   3.093   0.386  1.00  0.00           H  
HETATM   25  H7  UNL     1       5.062   2.018   1.756  1.00  0.00           H  
HETATM   26  H8  UNL     1       4.294   1.385  -1.113  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.212   2.003   0.136  1.00  0.00           H  
HETATM   28  H10 UNL     1       4.610  -0.742  -0.000  1.00  0.00           H  
HETATM   29  H11 UNL     1       3.646  -0.181   1.457  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.784   0.179   0.074  1.00  0.00           H  
HETATM   31  H13 UNL     1       2.638  -0.405  -1.407  1.00  0.00           H  
HETATM   32  H14 UNL     1       3.173  -2.542  -0.265  1.00  0.00           H  
HETATM   33  H15 UNL     1       2.291  -2.077   1.182  1.00  0.00           H  
HETATM   34  H16 UNL     1       1.102  -3.721  -0.302  1.00  0.00           H  
HETATM   35  H17 UNL     1       1.250  -2.656  -1.690  1.00  0.00           H  
HETATM   36  H18 UNL     1      -0.938  -2.907  -0.914  1.00  0.00           H  
HETATM   37  H19 UNL     1      -0.651  -2.293   0.709  1.00  0.00           H  
HETATM   38  H20 UNL     1      -0.611  -0.661  -1.891  1.00  0.00           H  
HETATM   39  H21 UNL     1      -0.347   0.056  -0.293  1.00  0.00           H  
HETATM   40  H22 UNL     1      -2.392  -0.930   0.610  1.00  0.00           H  
HETATM   41  H23 UNL     1      -2.797  -1.586  -0.997  1.00  0.00           H  
HETATM   42  H24 UNL     1      -2.714   0.646  -2.014  1.00  0.00           H  
HETATM   43  H25 UNL     1      -2.294   1.406  -0.471  1.00  0.00           H  
HETATM   44  H26 UNL     1      -6.654  -0.217   1.264  1.00  0.00           H  
HETATM   45  H27 UNL     1      -6.477   1.524   1.544  1.00  0.00           H  
HETATM   46  H28 UNL     1      -6.513   1.932  -0.890  1.00  0.00           H  
HETATM   47  H29 UNL     1      -6.600   0.197  -1.253  1.00  0.00           H  
HETATM   48  H30 UNL     1      -8.748   2.135  -0.639  1.00  0.00           H  
HETATM   49  H31 UNL     1      -8.795   0.830   0.623  1.00  0.00           H  
HETATM   50  H32 UNL     1      -8.890   0.431  -1.142  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   44   45
CONECT   17   18   46   47
CONECT   18   48   49   50
END

HMDB0032249
     RDKit          3D
Dodecyl butyrate
 50 49  0  0  0  0  0  0  0  0999 V2000
    6.8449   -0.0034    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976    1.3705    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2824    1.9909    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092    1.3310    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340   -0.0685    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187   -0.5268   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -1.9288    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988   -2.5898   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -2.1519   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409   -0.8245   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584   -0.7786   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149    0.5423   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957    0.6632   -0.6274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704    0.5855    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340    0.3925    1.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352    0.7219    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9228    0.9494   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4008    1.0947   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8949   -0.0541    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300   -0.3355    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8913   -0.7178    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066    1.3890   -0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    2.0304    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    3.0928    0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617    2.0176    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943    1.3846   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119    2.0029    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104   -0.7422   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463   -0.1808    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    0.1794    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -0.4051   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733   -2.5415   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   -2.0766    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -3.7206   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504   -2.6556   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382   -2.9070   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6515   -2.2932    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -0.6608   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467    0.0556   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920   -0.9298    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -1.5858   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145    0.6456   -2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936    1.4064   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545   -0.2168    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4769    1.5244    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126    1.9320   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5998    0.1967   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7485    2.1352   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7953    0.8300    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8896    0.4312   -1.1418 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dodecyl butyric acid	Generator
1-Dodecanol, butanoate	HMDB
Butanoic acid, dodecyl ester	HMDB
Butyric acid, dodecyl ester	HMDB

Chemical Formula

C₁₆H₃₂O₂

Average Molecular Weight

256.4241

Monoisotopic Molecular Weight

256.240230268

IUPAC Name

dodecyl butanoate

Traditional Name

dodecyl butanoate

CAS Registry Number

3724-61-6

SMILES

CCCCCCCCCCCCOC(=O)CCC

InChI Identifier

InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-15-18-16(17)14-4-2/h3-15H2,1-2H3

InChI Key

JEPXJYKYHMEESP-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 (LMFA07010424 )

Ontology

Physiological effect

Organoleptic effect

Odor

Fruity

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0032249)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032249)

Source

Endogenous

Endogenous (HMDB: HMDB0032249)

Animal

Animal (HMDB: HMDB0032249)

Exogenous

Food

Food (HMDB: HMDB0032249)

Exogenous (HMDB: HMDB0032249)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032249)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032249)

Lipid metabolism pathway (HMDB: HMDB0032249)

Cellular process

Cell signaling (HMDB: HMDB0032249)

Biochemical process

Lipid transport (HMDB: HMDB0032249)

Role

Biological role

Energy source (HMDB: HMDB0032249)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032249)

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
Water Solubility	0.00019 g/L	ALOGPS
logP	6.74	ALOGPS
logP	5.95	ChemAxon
logS	-6.1	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	14	ChemAxon
Refractivity	77.32 m³·mol⁻¹	ChemAxon
Polarizability	34.21 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	165.686	31661259
DarkChem	[M-H]-	164.531	31661259
DeepCCS	[M+H]+	168.227	30932474
DeepCCS	[M-H]-	164.207	30932474
DeepCCS	[M-2H]-	201.862	30932474
DeepCCS	[M+Na]+	177.528	30932474
AllCCS	[M+H]+	172.4	32859911
AllCCS	[M+H-H2O]+	169.4	32859911
AllCCS	[M+NH4]+	175.3	32859911
AllCCS	[M+Na]+	176.1	32859911
AllCCS	[M-H]-	171.9	32859911
AllCCS	[M+Na-2H]-	173.1	32859911
AllCCS	[M+HCOO]-	174.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dodecyl butyrate	CCCCCCCCCCCCOC(=O)CCC	2048.6	Standard polar	33892256
Dodecyl butyrate	CCCCCCCCCCCCOC(=O)CCC	1769.4	Standard non polar	33892256
Dodecyl butyrate	CCCCCCCCCCCCOC(=O)CCC	1805.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Dodecyl butyrate EI-B (Non-derivatized)	splash10-059f-9000000000-c02c4e78a0b037a0f45b	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dodecyl butyrate EI-B (Non-derivatized)	splash10-059f-9000000000-c02c4e78a0b037a0f45b	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dodecyl butyrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9600000000-03bb5d2ef606f9e96e61	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dodecyl butyrate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dodecyl butyrate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl butyrate 10V, Positive-QTOF	splash10-0a4i-4490000000-63d33bb38cc5cc916883	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl butyrate 20V, Positive-QTOF	splash10-01b9-9810000000-7e50c7fb697b30e7b38a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl butyrate 40V, Positive-QTOF	splash10-0596-9300000000-6db059d81db565ce803a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl butyrate 10V, Negative-QTOF	splash10-0aor-7290000000-9faa2cbf547b03e2f39c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl butyrate 20V, Negative-QTOF	splash10-00kr-9210000000-c2e835ca155b36ad0a75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl butyrate 40V, Negative-QTOF	splash10-014u-9200000000-d1568a7b483a9690e783	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl butyrate 10V, Negative-QTOF	splash10-000i-9020000000-2b4b109a7d15f01a24a7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl butyrate 20V, Negative-QTOF	splash10-000i-9010000000-85008d16bec0fa7b5a23	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl butyrate 40V, Negative-QTOF	splash10-014r-9400000000-3fd2f5943dd1b52bda08	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl butyrate 10V, Positive-QTOF	splash10-0ab9-9140000000-97fc2a816bb3796befa2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl butyrate 20V, Positive-QTOF	splash10-05fu-9100000000-bddd2fd66df45317a5ec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl butyrate 40V, Positive-QTOF	splash10-052f-9000000000-85c2b2cefd147147c286	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009341

KNApSAcK ID

Not Available

Chemspider ID

214823

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

245572

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). EAFUS: Everything Added to Food in the United States.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Dodecyl butyrate (HMDB0032249)

MOL for HMDB0032249 (Dodecyl butyrate)

3D MOL for HMDB0032249 (Dodecyl butyrate)

3D SDF for HMDB0032249 (Dodecyl butyrate)

3D-SDF for HMDB0032249 (Dodecyl butyrate)

PDB for HMDB0032249 (Dodecyl butyrate)

3D PDB for HMDB0032249 (Dodecyl butyrate)

SMILES for HMDB0032249 (Dodecyl butyrate)

INCHI for HMDB0032249 (Dodecyl butyrate)

Structure for HMDB0032249 (Dodecyl butyrate)

3D Structure for HMDB0032249 (Dodecyl butyrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra