Hmdb loader

Showing metabocard for Octyl 2-methylpropanoate (HMDB0034137)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:55:58 UTC
Update Date2023-02-21 17:23:55 UTC
HMDB IDHMDB0034137
Secondary Accession Numbers
  • HMDB34137
Metabolite Identification
Common NameOctyl 2-methylpropanoate
DescriptionOctyl 2-methylpropanoate 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 significant number of articles have been published on Octyl 2-methylpropanoate.
Structure
Data?1677000235
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034137 (Octyl 2-methylpropanoate)


  Mrv0541 05061307362D          

 14 13  0  0  0  0            999 V2000
   -5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  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  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034137 (Octyl 2-methylpropanoate)

HMDB0034137
     RDKit          3D
Octyl 2-methylpropanoate
 38 37  0  0  0  0  0  0  0  0999 V2000
    5.2419    0.6932    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330    0.3174   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394    0.2438   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -0.7917    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -1.0406    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -1.5756    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -0.8944   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451    0.4965   -0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961    0.6926   -0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9487    0.1565   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -0.6038   -1.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326    0.4114    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2941   -0.3262    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688    1.8890    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    1.4029    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1837    1.1714   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4961   -0.1809    0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607   -0.6737   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657    1.0931   -1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    1.2467   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    0.1016   -1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418   -0.6064    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553   -1.7936   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040   -1.7300    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476   -0.0829    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678   -1.8991    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185   -2.6054   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269   -1.5650   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.9824   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    0.8784   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878    1.1679   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334    0.1091    1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856   -0.2254   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1143    0.1316    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2530   -1.3912    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435    2.4963    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2761    2.0384    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5131    2.2304   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
M  END
Download

3D SDF for HMDB0034137 (Octyl 2-methylpropanoate)


  Mrv0541 05061307362D          

 14 13  0  0  0  0            999 V2000
   -5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  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  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034137

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCOC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3

> <INCHI_KEY>
PQCYCHFQWMNQRJ-UHFFFAOYSA-N

> <FORMULA>
C12H24O2

> <MOLECULAR_WEIGHT>
200.3178

> <EXACT_MASS>
200.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.77235042058669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octyl 2-methylpropanoate

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
4.268244141666666

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.065505284807913

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
58.89180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034137 (Octyl 2-methylpropanoate)

HMDB0034137
     RDKit          3D
Octyl 2-methylpropanoate
 38 37  0  0  0  0  0  0  0  0999 V2000
    5.2419    0.6932    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330    0.3174   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394    0.2438   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -0.7917    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -1.0406    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -1.5756    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -0.8944   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451    0.4965   -0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961    0.6926   -0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9487    0.1565   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -0.6038   -1.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326    0.4114    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2941   -0.3262    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688    1.8890    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    1.4029    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1837    1.1714   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4961   -0.1809    0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607   -0.6737   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657    1.0931   -1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    1.2467   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    0.1016   -1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418   -0.6064    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553   -1.7936   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040   -1.7300    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476   -0.0829    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678   -1.8991    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185   -2.6054   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269   -1.5650   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.9824   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    0.8784   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878    1.1679   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334    0.1091    1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856   -0.2254   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1143    0.1316    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2530   -1.3912    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435    2.4963    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2761    2.0384    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5131    2.2304   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
M  END
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PDB for HMDB0034137 (Octyl 2-methylpropanoate)

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      -9.597   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.073   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.739   2.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.930   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.596   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.263   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.929   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.595   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.262   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.739   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.406   4.771   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.406   6.311   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.072   4.001   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   11                                                            
CONECT    3   11                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   14                                                       
CONECT   11    2    3   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0034137 (Octyl 2-methylpropanoate)

COMPND    HMDB0034137
HETATM    1  C1  UNL     1       5.242   0.693   0.167  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.433   0.317  -1.043  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.939   0.244  -0.680  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.782  -0.792   0.382  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.433  -1.041   0.933  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.355  -1.576   0.116  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.154  -0.894  -1.081  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.645   0.496  -0.912  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.696   0.693  -0.036  1.00  0.00           O  
HETATM   10  C9  UNL     1      -2.949   0.156  -0.094  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.135  -0.604  -1.076  1.00  0.00           O  
HETATM   12  C10 UNL     1      -4.033   0.411   0.885  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.294  -0.326   0.545  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.369   1.889   0.947  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.660   1.403   0.786  1.00  0.00           H  
HETATM   16  H2  UNL     1       6.184   1.171  -0.219  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.496  -0.181   0.803  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.761  -0.674  -1.380  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.566   1.093  -1.824  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.661   1.247  -0.273  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.364   0.102  -1.585  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.542  -0.606   1.204  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.155  -1.794  -0.034  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.604  -1.730   1.844  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.148  -0.083   1.478  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.468  -1.899   0.823  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.719  -2.605  -0.254  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.027  -1.565  -1.456  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.537  -0.982  -1.914  1.00  0.00           H  
HETATM   30  H16 UNL     1      -0.979   0.878  -1.915  1.00  0.00           H  
HETATM   31  H17 UNL     1       0.188   1.168  -0.617  1.00  0.00           H  
HETATM   32  H18 UNL     1      -3.733   0.109   1.911  1.00  0.00           H  
HETATM   33  H19 UNL     1      -5.586  -0.225  -0.511  1.00  0.00           H  
HETATM   34  H20 UNL     1      -6.114   0.132   1.164  1.00  0.00           H  
HETATM   35  H21 UNL     1      -5.253  -1.391   0.883  1.00  0.00           H  
HETATM   36  H22 UNL     1      -3.543   2.496   1.366  1.00  0.00           H  
HETATM   37  H23 UNL     1      -5.276   2.038   1.538  1.00  0.00           H  
HETATM   38  H24 UNL     1      -4.513   2.230  -0.112  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   14   32
CONECT   13   33   34   35
CONECT   14   36   37   38
END
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SMILES for HMDB0034137 (Octyl 2-methylpropanoate)

CCCCCCCCOC(=O)C(C)C
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INCHI for HMDB0034137 (Octyl 2-methylpropanoate)

InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Octyl 2-methylpropanoic acidGenerator
Acetyl 2-methylpropanoateHMDB
Caprylyl isobutyrateHMDB
FEMA 2808HMDB
Isobutyric acid, octyl esterHMDB
Isobutyric acid, octyl ester (6ci,7ci,8ci)HMDB
N-Octyl isobutyrateHMDB
Octyl isobutanoateHMDB
Octyl isobutyrateHMDB
Propanoic acid, 2-methyl-, acetyl esterHMDB
Propanoic acid, 2-methyl-, octyl esterHMDB
Chemical FormulaC12H24O2
Average Molecular Weight200.3178
Monoisotopic Molecular Weight200.177630012
IUPAC Nameoctyl 2-methylpropanoate
Traditional Nameoctyl 2-methylpropanoate
CAS Registry Number109-15-9
SMILES
CCCCCCCCOC(=O)C(C)C
InChI Identifier
InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3
InChI KeyPQCYCHFQWMNQRJ-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty 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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point236.00 to 238.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP4.705 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP4.83ALOGPS
logP4.27ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity58.89 m³·mol⁻¹ChemAxon
Polarizability25.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.59131661259
DarkChem[M-H]-146.62431661259
DeepCCS[M+H]+156.74630932474
DeepCCS[M-H]-152.76530932474
DeepCCS[M-2H]-190.6530932474
DeepCCS[M+Na]+166.29630932474
AllCCS[M+H]+152.532859911
AllCCS[M+H-H2O]+149.032859911
AllCCS[M+NH4]+155.832859911
AllCCS[M+Na]+156.832859911
AllCCS[M-H]-154.532859911
AllCCS[M+Na-2H]-156.032859911
AllCCS[M+HCOO]-157.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Octyl 2-methylpropanoateCCCCCCCCOC(=O)C(C)C1569.0Standard polar33892256
Octyl 2-methylpropanoateCCCCCCCCOC(=O)C(C)C1335.9Standard non polar33892256
Octyl 2-methylpropanoateCCCCCCCCOC(=O)C(C)C1359.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Octyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9200000000-2c39357f35a73527a3ce2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-methylpropanoate 10V, Positive-QTOFsplash10-0udi-4490000000-da4f75fed5dc958372e12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-methylpropanoate 20V, Positive-QTOFsplash10-03k9-9710000000-62340681fdcba7068a8f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-methylpropanoate 40V, Positive-QTOFsplash10-0596-9000000000-e5c921559b2e9dc11cfa2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-methylpropanoate 10V, Negative-QTOFsplash10-0002-3900000000-ea999d19780e692909da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-methylpropanoate 20V, Negative-QTOFsplash10-000i-9300000000-a47489a8eb32ef8bffcf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-methylpropanoate 40V, Negative-QTOFsplash10-000i-9000000000-68b83adfc482afac1edf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-methylpropanoate 10V, Negative-QTOFsplash10-002b-1900000000-94922c8664981167e0b72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-methylpropanoate 20V, Negative-QTOFsplash10-000i-9300000000-70ba5187b075203952e12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-methylpropanoate 40V, Negative-QTOFsplash10-000i-9100000000-40e8e60cd7ca7574258b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-methylpropanoate 10V, Positive-QTOFsplash10-00dl-9110000000-1ad81ddd6f02fcaab9622021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-methylpropanoate 20V, Positive-QTOFsplash10-05fu-9000000000-9daf7766b88a1d1152652021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-methylpropanoate 40V, Positive-QTOFsplash10-0a4l-9000000000-f62849de2fc2999247602021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012412
KNApSAcK IDNot Available
Chemspider ID54984
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61024
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1029281
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.