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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:33 UTC

Update Date

2022-03-07 02:53:13 UTC

HMDB ID

HMDB0032065

Secondary Accession Numbers

HMDB32065

Metabolite Identification

Common Name

Butyl dodecanoate

Description

Butyl dodecanoate 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 dodecanoate.

Structure

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

HMDB0032065
     RDKit          3D
Butyl dodecanoate
 50 49  0  0  0  0  0  0  0  0999 V2000
   -5.0545   -2.0589   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2079   -1.1237   -1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3154    0.3127   -1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2731    1.1754   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783    1.1372    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000    0.0041    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151   -0.3718    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    0.7019    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    1.2039    1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248    2.2775    1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    1.9302    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779    0.8317    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    0.2890    2.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063    0.3238    0.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908   -0.7259    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -1.0199   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669   -1.4374   -1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450   -1.7258   -2.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820   -2.3131   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314   -3.0185   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3940   -1.5983    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674   -1.2971   -2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1321   -1.4560   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3322    0.5623   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6135    0.7305   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195    1.2740   -1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649    2.2825   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242    2.0632    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467    1.3903    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884   -0.8905    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552    0.4208    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764   -1.2908    0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108   -0.6861   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    1.5520   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    0.3302   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    0.4156    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    1.7051    2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3204    2.5898    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    3.1551    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882    1.6962   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    2.8679    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -1.6152    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1457   -0.4868    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4542   -0.0674   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6314   -1.7490    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379   -2.3388   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433   -0.6182   -1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2631   -2.6337   -3.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103   -0.8140   -3.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3854   -1.8858   -1.8640 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  2  0
 12 14  1  0
 14 15  1  0
 15 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
 15 42  1  0
 15 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 05061306202D          

 18 17  0  0  0  0            999 V2000
    6.2980   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0151   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4427   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5862   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   -3.1599    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  4  1  0  0  0  0
  7  5  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 13  1  0  0  0  0
 15  6  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>
HMDB0032065

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(=O)OCCCC

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

> <INCHI_KEY>
NDKYEUQMPZIGFN-UHFFFAOYSA-N

> <FORMULA>
C16H32O2

> <MOLECULAR_WEIGHT>
256.4241

> <EXACT_MASS>
256.240230268

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
34.12996470150319

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl dodecanoate

> <ALOGPS_LOGP>
6.61

> <JCHEM_LOGP>
5.948101188333332

> <ALOGPS_LOGS>
-6.08

> <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>
77.32229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecanoic acid, butyl ester

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032065
     RDKit          3D
Butyl dodecanoate
 50 49  0  0  0  0  0  0  0  0999 V2000
   -5.0545   -2.0589   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2079   -1.1237   -1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3154    0.3127   -1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2731    1.1754   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783    1.1372    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000    0.0041    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151   -0.3718    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    0.7019    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    1.2039    1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248    2.2775    1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    1.9302    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779    0.8317    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    0.2890    2.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063    0.3238    0.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908   -0.7259    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -1.0199   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669   -1.4374   -1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450   -1.7258   -2.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820   -2.3131   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314   -3.0185   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3940   -1.5983    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674   -1.2971   -2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1321   -1.4560   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3322    0.5623   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6135    0.7305   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195    1.2740   -1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649    2.2825   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242    2.0632    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467    1.3903    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884   -0.8905    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552    0.4208    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764   -1.2908    0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108   -0.6861   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    1.5520   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    0.3302   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    0.4156    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    1.7051    2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3204    2.5898    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    3.1551    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882    1.6962   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    2.8679    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -1.6152    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1457   -0.4868    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4542   -0.0674   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6314   -1.7490    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379   -2.3388   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433   -0.6182   -1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2631   -2.6337   -3.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103   -0.8140   -3.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3854   -1.8858   -1.8640 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  2  0
 12 14  1  0
 14 15  1  0
 15 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
 15 42  1  0
 15 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      11.756  -5.898   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.095  -5.898   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.090  -6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.762  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.424  -5.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.428  -5.898   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.757  -6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.091  -5.898   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.425  -6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.758  -5.898   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.092  -6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.426  -5.898   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.759  -6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.093  -5.898   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.094  -6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.427  -6.668   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      26.427  -8.208   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      27.761  -5.898   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   15                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   16                                                       
CONECT   15    6   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    HMDB0032065
HETATM    1  C1  UNL     1      -5.054  -2.059  -0.198  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.208  -1.124  -1.326  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.315   0.313  -1.128  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.273   1.175  -0.589  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.678   1.137   0.737  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.900   0.004   1.257  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.715  -0.372   0.394  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.711   0.702   0.198  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.075   1.204   1.468  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.925   2.278   1.216  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.075   1.930   0.347  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.878   0.832   0.932  1.00  0.00           C  
HETATM   13  O1  UNL     1       2.632   0.289   2.026  1.00  0.00           O  
HETATM   14  O2  UNL     1       4.006   0.324   0.254  1.00  0.00           O  
HETATM   15  C13 UNL     1       4.791  -0.726   0.793  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.898  -1.020  -0.165  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.267  -1.437  -1.496  1.00  0.00           C  
HETATM   18  C16 UNL     1       6.445  -1.726  -2.435  1.00  0.00           C  
HETATM   19  H1  UNL     1      -3.982  -2.313  -0.099  1.00  0.00           H  
HETATM   20  H2  UNL     1      -5.631  -3.019  -0.379  1.00  0.00           H  
HETATM   21  H3  UNL     1      -5.394  -1.598   0.749  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.367  -1.297  -2.084  1.00  0.00           H  
HETATM   23  H5  UNL     1      -6.132  -1.456  -1.921  1.00  0.00           H  
HETATM   24  H6  UNL     1      -6.332   0.562  -0.598  1.00  0.00           H  
HETATM   25  H7  UNL     1      -5.613   0.731  -2.180  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.420   1.274  -1.391  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.665   2.282  -0.691  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.024   2.063   0.895  1.00  0.00           H  
HETATM   29  H11 UNL     1      -4.547   1.390   1.470  1.00  0.00           H  
HETATM   30  H12 UNL     1      -3.388  -0.890   1.616  1.00  0.00           H  
HETATM   31  H13 UNL     1      -2.455   0.421   2.259  1.00  0.00           H  
HETATM   32  H14 UNL     1      -1.276  -1.291   0.861  1.00  0.00           H  
HETATM   33  H15 UNL     1      -2.111  -0.686  -0.579  1.00  0.00           H  
HETATM   34  H16 UNL     1      -1.205   1.552  -0.321  1.00  0.00           H  
HETATM   35  H17 UNL     1       0.062   0.330  -0.503  1.00  0.00           H  
HETATM   36  H18 UNL     1       0.351   0.416   2.086  1.00  0.00           H  
HETATM   37  H19 UNL     1      -0.909   1.705   2.054  1.00  0.00           H  
HETATM   38  H20 UNL     1       1.320   2.590   2.228  1.00  0.00           H  
HETATM   39  H21 UNL     1       0.377   3.155   0.782  1.00  0.00           H  
HETATM   40  H22 UNL     1       1.788   1.696  -0.703  1.00  0.00           H  
HETATM   41  H23 UNL     1       2.699   2.868   0.249  1.00  0.00           H  
HETATM   42  H24 UNL     1       4.098  -1.615   0.849  1.00  0.00           H  
HETATM   43  H25 UNL     1       5.146  -0.487   1.812  1.00  0.00           H  
HETATM   44  H26 UNL     1       6.454  -0.067  -0.372  1.00  0.00           H  
HETATM   45  H27 UNL     1       6.631  -1.749   0.178  1.00  0.00           H  
HETATM   46  H28 UNL     1       4.638  -2.339  -1.378  1.00  0.00           H  
HETATM   47  H29 UNL     1       4.643  -0.618  -1.903  1.00  0.00           H  
HETATM   48  H30 UNL     1       6.263  -2.634  -3.024  1.00  0.00           H  
HETATM   49  H31 UNL     1       6.610  -0.814  -3.041  1.00  0.00           H  
HETATM   50  H32 UNL     1       7.385  -1.886  -1.864  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   13   14
CONECT   14   15
CONECT   15   16   42   43
CONECT   16   17   44   45
CONECT   17   18   46   47
CONECT   18   48   49   50
END

HMDB0032065
     RDKit          3D
Butyl dodecanoate
 50 49  0  0  0  0  0  0  0  0999 V2000
   -5.0545   -2.0589   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2079   -1.1237   -1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3154    0.3127   -1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2731    1.1754   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783    1.1372    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000    0.0041    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151   -0.3718    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    0.7019    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    1.2039    1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248    2.2775    1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    1.9302    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779    0.8317    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    0.2890    2.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063    0.3238    0.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908   -0.7259    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -1.0199   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669   -1.4374   -1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450   -1.7258   -2.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820   -2.3131   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314   -3.0185   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3940   -1.5983    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674   -1.2971   -2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1321   -1.4560   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3322    0.5623   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6135    0.7305   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195    1.2740   -1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649    2.2825   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242    2.0632    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467    1.3903    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884   -0.8905    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552    0.4208    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764   -1.2908    0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108   -0.6861   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    1.5520   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    0.3302   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    0.4156    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    1.7051    2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3204    2.5898    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    3.1551    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882    1.6962   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    2.8679    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -1.6152    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1457   -0.4868    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4542   -0.0674   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6314   -1.7490    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379   -2.3388   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433   -0.6182   -1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2631   -2.6337   -3.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103   -0.8140   -3.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3854   -1.8858   -1.8640 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  2  0
 12 14  1  0
 14 15  1  0
 15 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
 15 42  1  0
 15 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
Butyl dodecanoic acid	Generator
Butyl dodecylate	HMDB
Butyl laurate	HMDB
BYTYL laurate	HMDB
Dodecanoic acid, butyl ester	HMDB
FEMA 2206	HMDB
Lauric acid butyl ester	HMDB
Lauric acid N-butyl ester	HMDB
Lauric acid, butyl ester	HMDB
Lauric acid, butyl ester (8ci)	HMDB
N-Butyl laurate	HMDB
N-Butyl N-dodecanoate	HMDB

Chemical Formula

C₁₆H₃₂O₂

Average Molecular Weight

256.4241

Monoisotopic Molecular Weight

256.240230268

IUPAC Name

butyl dodecanoate

Traditional Name

dodecanoic acid, butyl ester

CAS Registry Number

106-18-3

SMILES

CCCCCCCCCCCC(=O)OCCCC

InChI Identifier

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

InChI Key

NDKYEUQMPZIGFN-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

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0032065)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032065)

Source

Endogenous

Endogenous (HMDB: HMDB0032065)

Plant

Plant (HMDB: HMDB0032065)

Animal

Animal (HMDB: HMDB0032065)

Exogenous

Food

Food (HMDB: HMDB0032065)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0032065)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032065)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032065)

Lipid metabolism pathway (HMDB: HMDB0032065)

Cellular process

Cell signaling (HMDB: HMDB0032065)

Biochemical process

Lipid transport (HMDB: HMDB0032065)

Role

Biological role

Energy source (HMDB: HMDB0032065)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032065)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-7 °C	Not Available
Boiling Point	180.00 °C. @ 18.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.06 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.51	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00021 g/L	ALOGPS
logP	6.61	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	34.13 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]+	166.611	31661259
DarkChem	[M-H]-	166.945	31661259
DeepCCS	[M+H]+	167.61	30932474
DeepCCS	[M-H]-	163.833	30932474
DeepCCS	[M-2H]-	201.137	30932474
DeepCCS	[M+Na]+	176.802	30932474
AllCCS	[M+H]+	172.5	32859911
AllCCS	[M+H-H2O]+	169.5	32859911
AllCCS	[M+NH4]+	175.4	32859911
AllCCS	[M+Na]+	176.2	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
Butyl dodecanoate	CCCCCCCCCCCC(=O)OCCCC	2055.7	Standard polar	33892256
Butyl dodecanoate	CCCCCCCCCCCC(=O)OCCCC	1759.3	Standard non polar	33892256
Butyl dodecanoate	CCCCCCCCCCCC(=O)OCCCC	1809.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Butyl dodecanoate EI-B (Non-derivatized)	splash10-0pi3-9300000000-c69c8d7d991a18669770	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butyl dodecanoate EI-B (Non-derivatized)	splash10-0a4i-9100000000-f8ef34610b7e42347035	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butyl dodecanoate EI-B (Non-derivatized)	splash10-0a4i-9110000000-fddb478401344cb3bb38	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butyl dodecanoate EI-B (Non-derivatized)	splash10-0a4i-9210000000-0efb09ae5eb5ef195326	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butyl dodecanoate EI-B (Non-derivatized)	splash10-0a4i-9210000000-0efb09ae5eb5ef195326	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butyl dodecanoate EI-B (Non-derivatized)	splash10-0pi3-9300000000-c69c8d7d991a18669770	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butyl dodecanoate EI-B (Non-derivatized)	splash10-0a4i-9100000000-f8ef34610b7e42347035	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butyl dodecanoate EI-B (Non-derivatized)	splash10-0a4i-9110000000-fddb478401344cb3bb38	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butyl dodecanoate EI-B (Non-derivatized)	splash10-0a4i-9210000000-0efb09ae5eb5ef195326	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butyl dodecanoate EI-B (Non-derivatized)	splash10-0a4i-9210000000-0efb09ae5eb5ef195326	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl dodecanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9710000000-c7998f26f0fad048d3d2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl dodecanoate 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 - Butyl dodecanoate 10V, Positive-QTOF	splash10-0a4i-1490000000-2c81b3781fd739d6d050	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl dodecanoate 20V, Positive-QTOF	splash10-0a59-7920000000-f97a8184a60d86900218	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl dodecanoate 40V, Positive-QTOF	splash10-0a4l-9200000000-09176413b12e9edbac9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl dodecanoate 10V, Negative-QTOF	splash10-0a59-1890000000-ca8c46638ff4711f7593	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl dodecanoate 20V, Negative-QTOF	splash10-0532-2910000000-c2373748a1e4ef6982ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl dodecanoate 40V, Negative-QTOF	splash10-0a5c-9700000000-643898e5cf07899d06ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl dodecanoate 10V, Negative-QTOF	splash10-0a4i-0490000000-c4e8232834ffe53a47bd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl dodecanoate 20V, Negative-QTOF	splash10-0a4i-2890000000-19f6291a7bc2ca5099eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl dodecanoate 40V, Negative-QTOF	splash10-052g-3900000000-24474df49bb47731cd78	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl dodecanoate 10V, Positive-QTOF	splash10-0a4i-4390000000-259718407bd601785d91	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl dodecanoate 20V, Positive-QTOF	splash10-0a4i-9310000000-15a767cbfcdfce21d51b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl dodecanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-99b9675cf8fdf573d37a	2021-09-22	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

FDB008774

KNApSAcK ID

C00035550

Chemspider ID

54975

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61015

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1013551

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Butyl dodecanoate (HMDB0032065)

MOL for HMDB0032065 (Butyl dodecanoate)

3D MOL for HMDB0032065 (Butyl dodecanoate)

3D SDF for HMDB0032065 (Butyl dodecanoate)

3D-SDF for HMDB0032065 (Butyl dodecanoate)

PDB for HMDB0032065 (Butyl dodecanoate)

3D PDB for HMDB0032065 (Butyl dodecanoate)

SMILES for HMDB0032065 (Butyl dodecanoate)

INCHI for HMDB0032065 (Butyl dodecanoate)

Structure for HMDB0032065 (Butyl dodecanoate)

3D Structure for HMDB0032065 (Butyl dodecanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra