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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:18:54 UTC

Update Date

2022-03-07 02:56:00 UTC

HMDB ID

HMDB0038969

Secondary Accession Numbers

HMDB38969

Metabolite Identification

Common Name

Dodecyl acetate

Description

Dodecyl acetate 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 acetate.

Structure

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

HMDB0038969
     RDKit          3D
Dodecyl acetate
 44 43  0  0  0  0  0  0  0  0999 V2000
    5.9455   -0.4525    1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -0.1905    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6004   -0.8636   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -0.7038   -1.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -1.2542   -1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977   -0.7724   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    0.7199   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820    1.1558    1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357    0.4929    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482    0.7795    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210    0.0703    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156    0.2760   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534   -0.4453    0.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4457   -0.4755   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6437   -1.2153   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5007    0.1652   -1.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7006    0.1354    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8088   -0.0790    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1800   -1.5419    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    0.9117    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243   -0.4472    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388   -0.5021   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7952   -1.9919   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672   -1.1064   -2.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066    0.4167   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.3938   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861   -1.0871   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318   -1.1664    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186   -1.2214   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076    0.9958   -0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    1.2551   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186    2.2407    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    0.9253    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    0.8507    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -0.6224    1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313    0.4771   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564    1.8623    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841    0.5327    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -1.0041    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872   -0.1159   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3837    1.3338   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5441   -2.2755   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7217   -1.2297    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5816   -0.7923   -0.4319 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  1  0
 14 16  2  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
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
M  END

  Mrv0541 05061310462D          

 16 15  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
    2.6881   -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
   -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
    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  3  1  0  0  0  0
  5  4  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  2  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038969

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCOC(C)=O

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

> <INCHI_KEY>
VZWGRQBCURJOMT-UHFFFAOYSA-N

> <FORMULA>
C14H28O2

> <MOLECULAR_WEIGHT>
228.3709

> <EXACT_MASS>
228.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.241786493244206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodecyl acetate

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
4.8029966763333345

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993812176968582

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
68.0944

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038969
     RDKit          3D
Dodecyl acetate
 44 43  0  0  0  0  0  0  0  0999 V2000
    5.9455   -0.4525    1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -0.1905    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6004   -0.8636   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -0.7038   -1.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -1.2542   -1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977   -0.7724   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    0.7199   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820    1.1558    1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357    0.4929    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482    0.7795    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210    0.0703    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156    0.2760   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534   -0.4453    0.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4457   -0.4755   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6437   -1.2153   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5007    0.1652   -1.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7006    0.1354    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8088   -0.0790    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1800   -1.5419    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    0.9117    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243   -0.4472    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388   -0.5021   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7952   -1.9919   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672   -1.1064   -2.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066    0.4167   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.3938   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861   -1.0871   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318   -1.1664    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186   -1.2214   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076    0.9958   -0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    1.2551   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186    2.2407    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    0.9253    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    0.8507    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -0.6224    1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313    0.4771   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564    1.8623    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841    0.5327    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -1.0041    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872   -0.1159   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3837    1.3338   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5441   -2.2755   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7217   -1.2297    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5816   -0.7923   -0.4319 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  1  0
 14 16  2  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
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  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       5.018  -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     -10.986  -7.232   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.653  -8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.319  -7.232   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.985  -8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.652  -7.232   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.318  -8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.984  -7.232   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.651  -8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.317  -7.232   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.017  -8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.684  -8.002   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.684  -9.542   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.351  -7.232   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   14                                                            
CONECT    3    1    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                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   16                                                       
CONECT   14    2   15   16                                                  
CONECT   15   14                                                            
CONECT   16   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0038969
HETATM    1  C1  UNL     1       5.946  -0.452   1.066  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.591  -0.190   0.343  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.600  -0.864  -0.968  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.421  -0.704  -1.807  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.141  -1.254  -1.359  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.498  -0.772  -0.112  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.224   0.720  -0.093  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.582   1.156   1.182  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.736   0.493   1.447  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.748   0.779   0.349  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.021   0.070   0.717  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.116   0.276  -0.300  1.00  0.00           C  
HETATM   13  O1  UNL     1      -5.253  -0.445   0.172  1.00  0.00           O  
HETATM   14  C13 UNL     1      -6.446  -0.476  -0.519  1.00  0.00           C  
HETATM   15  C14 UNL     1      -7.644  -1.215  -0.055  1.00  0.00           C  
HETATM   16  O2  UNL     1      -6.501   0.165  -1.601  1.00  0.00           O  
HETATM   17  H1  UNL     1       6.701   0.135   0.531  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.809  -0.079   2.091  1.00  0.00           H  
HETATM   19  H3  UNL     1       6.180  -1.542   1.022  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.613   0.912   0.173  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.824  -0.447   1.055  1.00  0.00           H  
HETATM   22  H6  UNL     1       5.539  -0.502  -1.512  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.795  -1.992  -0.835  1.00  0.00           H  
HETATM   24  H8  UNL     1       3.667  -1.106  -2.852  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.307   0.417  -2.066  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.185  -2.394  -1.263  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.386  -1.087  -2.193  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.832  -1.166   0.836  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.419  -1.221  -0.188  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.608   0.996  -0.976  1.00  0.00           H  
HETATM   31  H15 UNL     1       2.183   1.255  -0.209  1.00  0.00           H  
HETATM   32  H16 UNL     1       0.419   2.241   1.147  1.00  0.00           H  
HETATM   33  H17 UNL     1       1.251   0.925   2.026  1.00  0.00           H  
HETATM   34  H18 UNL     1      -1.096   0.851   2.433  1.00  0.00           H  
HETATM   35  H19 UNL     1      -0.622  -0.622   1.570  1.00  0.00           H  
HETATM   36  H20 UNL     1      -1.331   0.477  -0.611  1.00  0.00           H  
HETATM   37  H21 UNL     1      -1.956   1.862   0.347  1.00  0.00           H  
HETATM   38  H22 UNL     1      -3.384   0.533   1.675  1.00  0.00           H  
HETATM   39  H23 UNL     1      -2.848  -1.004   0.827  1.00  0.00           H  
HETATM   40  H24 UNL     1      -3.787  -0.116  -1.293  1.00  0.00           H  
HETATM   41  H25 UNL     1      -4.384   1.334  -0.446  1.00  0.00           H  
HETATM   42  H26 UNL     1      -7.544  -2.275  -0.371  1.00  0.00           H  
HETATM   43  H27 UNL     1      -7.722  -1.230   1.054  1.00  0.00           H  
HETATM   44  H28 UNL     1      -8.582  -0.792  -0.432  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   36   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14
CONECT   14   15   16   16
CONECT   15   42   43   44
END

HMDB0038969
     RDKit          3D
Dodecyl acetate
 44 43  0  0  0  0  0  0  0  0999 V2000
    5.9455   -0.4525    1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -0.1905    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6004   -0.8636   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -0.7038   -1.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -1.2542   -1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977   -0.7724   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    0.7199   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820    1.1558    1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357    0.4929    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482    0.7795    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210    0.0703    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156    0.2760   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534   -0.4453    0.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4457   -0.4755   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6437   -1.2153   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5007    0.1652   -1.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7006    0.1354    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8088   -0.0790    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1800   -1.5419    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    0.9117    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243   -0.4472    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388   -0.5021   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7952   -1.9919   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672   -1.1064   -2.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066    0.4167   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.3938   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861   -1.0871   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318   -1.1664    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186   -1.2214   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076    0.9958   -0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    1.2551   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186    2.2407    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    0.9253    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    0.8507    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -0.6224    1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313    0.4771   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564    1.8623    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841    0.5327    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -1.0041    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872   -0.1159   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3837    1.3338   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5441   -2.2755   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7217   -1.2297    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5816   -0.7923   -0.4319 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  1  0
 14 16  2  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
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dodecyl acetic acid	Generator
1-Dodecanol acetate	HMDB
Acetate C-12	HMDB
Acetate C12	HMDB
Acetic acid, dodecyl ester	HMDB
Dodecan-1-yl acetate	HMDB
Dodecanol acetate	HMDB
Dodecanyl acetate	HMDB
Dodecanyl ethanoate	HMDB
Dodecyl alcohol acetate	HMDB
Dodecyl alcohol, acetate	HMDB
FEMA 2616	HMDB
Lauryl acetate	HMDB, MeSH
Lauryl ethanoate	HMDB
N-Dodecyl acetate	HMDB
N-Dodecyl ethanoate	HMDB
Okimelanolure	HMDB

Chemical Formula

C₁₄H₂₈O₂

Average Molecular Weight

228.3709

Monoisotopic Molecular Weight

228.20893014

IUPAC Name

dodecyl acetate

Traditional Name

dodecyl acetate

CAS Registry Number

112-66-3

SMILES

CCCCCCCCCCCCOC(C)=O

InChI Identifier

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

InChI Key

VZWGRQBCURJOMT-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
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 (LMFA07010262 )

Ontology

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038969)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038969)

Source

Endogenous

Endogenous (HMDB: HMDB0038969)

Plant

Plant (HMDB: HMDB0038969)

Animal

Animal (HMDB: HMDB0038969)

Exogenous

Food

Food (HMDB: HMDB0038969)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0038969)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038969)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038969)

Lipid metabolism pathway (HMDB: HMDB0038969)

Cellular process

Cell signaling (HMDB: HMDB0038969)

Biochemical process

Lipid transport (HMDB: HMDB0038969)

Role

Biological role

Energy source (HMDB: HMDB0038969)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038969)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0038969)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	1.3 °C	Not Available
Boiling Point	150.00 °C. @ 15.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.36 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.880 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00047 g/L	ALOGPS
logP	6.04	ALOGPS
logP	4.8	ChemAxon
logS	-5.7	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	68.09 m³·mol⁻¹	ChemAxon
Polarizability	30.24 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	158.255	31661259
DarkChem	[M-H]-	156.687	31661259
DeepCCS	[M+H]+	162.918	30932474
DeepCCS	[M-H]-	158.904	30932474
DeepCCS	[M-2H]-	196.499	30932474
DeepCCS	[M+Na]+	172.059	30932474
AllCCS	[M+H]+	162.3	32859911
AllCCS	[M+H-H2O]+	158.9	32859911
AllCCS	[M+NH4]+	165.5	32859911
AllCCS	[M+Na]+	166.4	32859911
AllCCS	[M-H]-	163.4	32859911
AllCCS	[M+Na-2H]-	164.6	32859911
AllCCS	[M+HCOO]-	166.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dodecyl acetate	CCCCCCCCCCCCOC(C)=O	1891.1	Standard polar	33892256
Dodecyl acetate	CCCCCCCCCCCCOC(C)=O	1611.0	Standard non polar	33892256
Dodecyl acetate	CCCCCCCCCCCCOC(C)=O	1631.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Dodecyl acetate EI-B (Non-derivatized)	splash10-052f-9000000000-04d139932be6849fab99	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dodecyl acetate EI-B (Non-derivatized)	splash10-052f-9000000000-a75b64a9557dc1692b4f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dodecyl acetate EI-B (Non-derivatized)	splash10-0006-9000000000-fb958cc82dfb2c5494f3	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dodecyl acetate EI-B (Non-derivatized)	splash10-052f-9000000000-64ad0560576ca0778cb8	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dodecyl acetate EI-B (Non-derivatized)	splash10-052f-9000000000-04d139932be6849fab99	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dodecyl acetate EI-B (Non-derivatized)	splash10-052f-9000000000-a75b64a9557dc1692b4f	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dodecyl acetate EI-B (Non-derivatized)	splash10-0006-9000000000-fb958cc82dfb2c5494f3	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dodecyl acetate EI-B (Non-derivatized)	splash10-052f-9000000000-64ad0560576ca0778cb8	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dodecyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9500000000-6ffe5860624c47188725	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dodecyl acetate 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 acetate 10V, Positive-QTOF	splash10-004i-1590000000-2eb03e05fe2ec638b46d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl acetate 20V, Positive-QTOF	splash10-014i-4910000000-879cb1229e8668e83a12	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl acetate 40V, Positive-QTOF	splash10-052f-9300000000-1be2f3d4c661b6cca457	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl acetate 10V, Negative-QTOF	splash10-004i-5290000000-44a430451eab073ebccc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl acetate 20V, Negative-QTOF	splash10-0a4i-9120000000-0edc641aaa63d96588b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl acetate 40V, Negative-QTOF	splash10-0a4l-9100000000-01e1d06b65feacb0b7e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl acetate 10V, Positive-QTOF	splash10-05r0-9230000000-944b5e812fe15536797d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl acetate 20V, Positive-QTOF	splash10-0a4i-9000000000-27f70ba21b63ef279d8f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl acetate 40V, Positive-QTOF	splash10-052f-9000000000-e94b3ce0b2a92f1d5441	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl acetate 10V, Negative-QTOF	splash10-0a4i-9020000000-cf1b9ffe1080caa5f9fc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl acetate 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl acetate 40V, Negative-QTOF	splash10-0a4i-9000000000-07e4de6aacfc7822ca23	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

FDB018455

KNApSAcK ID

C00030154

Chemspider ID

7913

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dodecyl acetate

METLIN ID

Not Available

PubChem Compound

8205

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1015071

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 Dodecyl acetate (HMDB0038969)

MOL for HMDB0038969 (Dodecyl acetate)

3D MOL for HMDB0038969 (Dodecyl acetate)

3D SDF for HMDB0038969 (Dodecyl acetate)

3D-SDF for HMDB0038969 (Dodecyl acetate)

PDB for HMDB0038969 (Dodecyl acetate)

3D PDB for HMDB0038969 (Dodecyl acetate)

SMILES for HMDB0038969 (Dodecyl acetate)

INCHI for HMDB0038969 (Dodecyl acetate)

Structure for HMDB0038969 (Dodecyl acetate)

3D Structure for HMDB0038969 (Dodecyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra