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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-07 21:34:00 UTC

Update Date

2023-02-21 17:29:32 UTC

HMDB ID

HMDB0059868

Secondary Accession Numbers

HMDB59868

Metabolite Identification

Common Name

Isobutyl octanoate

Description

Isobutyl octanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Isobutyl octanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

79582
  Mrv0541 12191220582D          

 38 37  0  0  0  0            999 V2000
    7.3659    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2537   -0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7652    0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3065    1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2834    1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END

HMDB0059868
     RDKit          3D
Isobutyl octanoate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -4.7768    1.0180    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8569   -0.4669   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2792   -1.2324    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327   -0.8919    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -1.2178   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -0.8145    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   -1.1444   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   -0.8339   -0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -1.6143   -0.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    0.2851   -1.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    0.5961   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385    0.7722    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528    1.8639    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264    1.0735    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806    1.4214    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5427    1.3981    0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0539    1.4412   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9268   -0.7296   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164   -0.8045   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7875   -0.9957    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4243   -2.3151    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    0.1886    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -1.4261    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824   -2.2851   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073   -0.6166   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -1.3404    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    0.2891    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528   -0.6756   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596   -2.2562   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966   -0.1350   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    1.5581   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540   -0.1629    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854    2.6817    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    1.5249    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1921    2.3024    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192    0.1538   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9510    1.7030    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8300    1.6876   -0.8673 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  2  0
  8 10  1  0
 10 11  1  0
 11 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
 11 30  1  0
 11 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

79582
  Mrv0541 12191220582D          

 38 37  0  0  0  0            999 V2000
    7.3659    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2537   -0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7652    0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3065    1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2834    1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059868

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

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

> <INCHI_KEY>
CFQRBRGFNFRMBD-UHFFFAOYSA-N

> <FORMULA>
C12H24O2

> <MOLECULAR_WEIGHT>
200.3178

> <EXACT_MASS>
200.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.446533848995117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methylpropyl octanoate

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.090230689666667

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033294936704972

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
58.7889

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpropyl octanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0059868
     RDKit          3D
Isobutyl octanoate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -4.7768    1.0180    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8569   -0.4669   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2792   -1.2324    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327   -0.8919    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -1.2178   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -0.8145    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   -1.1444   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   -0.8339   -0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -1.6143   -0.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    0.2851   -1.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    0.5961   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385    0.7722    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528    1.8639    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264    1.0735    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806    1.4214    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5427    1.3981    0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0539    1.4412   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9268   -0.7296   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164   -0.8045   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7875   -0.9957    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4243   -2.3151    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    0.1886    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -1.4261    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824   -2.2851   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073   -0.6166   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -1.3404    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    0.2891    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528   -0.6756   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596   -2.2562   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966   -0.1350   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    1.5581   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540   -0.1629    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854    2.6817    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    1.5249    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1921    2.3024    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192    0.1538   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9510    1.7030    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8300    1.6876   -0.8673 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  2  0
  8 10  1  0
 10 11  1  0
 11 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
 11 30  1  0
 11 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

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 79582                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0      13.750   0.385   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      12.416  -1.925   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.415   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.081  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.749  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.747   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.082   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414  -0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.417   0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.083  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.416  -0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.080   0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.751  -0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.417   1.925   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       9.029   1.116   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       7.801   1.116   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       6.468  -1.116   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       7.695  -1.116   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       9.135  -1.116   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      10.362  -1.116   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       6.361   1.116   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       5.134   1.116   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      11.696   1.116   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      10.469   1.116   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.800  -1.116   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.028  -1.116   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      17.244   0.862   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      14.470  -1.116   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      15.697  -1.116   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.557   1.212   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.253   0.862   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.603  -0.442   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      17.273  -1.212   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      18.578  -0.862   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      18.228   0.442   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      17.372   1.925   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      16.417   2.880   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      15.462   1.925   0.000  0.00  0.00           H+0
CONECT    1   10   11                                                       
CONECT    2   11                                                            
CONECT    3    4    5   15   16                                             
CONECT    4    3    6   17   18                                             
CONECT    5    3    7   19   20                                             
CONECT    6    4    8   21   22                                             
CONECT    7    5   11   23   24                                             
CONECT    8    6   12   25   26                                             
CONECT    9   10   13   14   27                                             
CONECT   10    1    9   28   29                                             
CONECT   11    1    2    7                                                  
CONECT   12    8   30   31   32                                             
CONECT   13    9   33   34   35                                             
CONECT   14    9   36   37   38                                             
CONECT   15    3                                                            
CONECT   16    3                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19    5                                                            
CONECT   20    5                                                            
CONECT   21    6                                                            
CONECT   22    6                                                            
CONECT   23    7                                                            
CONECT   24    7                                                            
CONECT   25    8                                                            
CONECT   26    8                                                            
CONECT   27    9                                                            
CONECT   28   10                                                            
CONECT   29   10                                                            
CONECT   30   12                                                            
CONECT   31   12                                                            
CONECT   32   12                                                            
CONECT   33   13                                                            
CONECT   34   13                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   74    0
END

COMPND    HMDB0059868
HETATM    1  C1  UNL     1      -4.777   1.018   0.028  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.857  -0.467  -0.101  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.279  -1.232   1.057  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.833  -0.892   1.208  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.998  -1.218  -0.014  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.553  -0.814   0.309  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.249  -1.144  -0.912  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.676  -0.834  -0.816  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.459  -1.614  -0.185  1.00  0.00           O  
HETATM   10  O2  UNL     1       2.279   0.285  -1.376  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.633   0.596  -1.294  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.138   0.772   0.118  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.453   1.864   0.870  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.626   1.073   0.048  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.781   1.421   0.245  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.543   1.398   0.745  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.054   1.441  -0.972  1.00  0.00           H  
HETATM   18  H4  UNL     1      -5.927  -0.730  -0.257  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.316  -0.804  -1.024  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.787  -0.996   2.018  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.424  -2.315   0.833  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.697   0.189   1.417  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.356  -1.426   2.063  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.082  -2.285  -0.242  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.307  -0.617  -0.900  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.264  -1.340   1.214  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.581   0.289   0.434  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.253  -0.676  -1.787  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.160  -2.256  -1.087  1.00  0.00           H  
HETATM   30  H16 UNL     1       4.297  -0.135  -1.793  1.00  0.00           H  
HETATM   31  H17 UNL     1       3.781   1.558  -1.848  1.00  0.00           H  
HETATM   32  H18 UNL     1       4.054  -0.163   0.708  1.00  0.00           H  
HETATM   33  H19 UNL     1       3.085   2.682   0.218  1.00  0.00           H  
HETATM   34  H20 UNL     1       2.587   1.525   1.480  1.00  0.00           H  
HETATM   35  H21 UNL     1       4.192   2.302   1.583  1.00  0.00           H  
HETATM   36  H22 UNL     1       6.219   0.154  -0.070  1.00  0.00           H  
HETATM   37  H23 UNL     1       5.951   1.703   0.906  1.00  0.00           H  
HETATM   38  H24 UNL     1       5.830   1.688  -0.867  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    9   10
CONECT   10   11
CONECT   11   12   30   31
CONECT   12   13   14   32
CONECT   13   33   34   35
CONECT   14   36   37   38
END

HMDB0059868
     RDKit          3D
Isobutyl octanoate
 38 37  0  0  0  0  0  0  0  0999 V2000
   -4.7768    1.0180    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8569   -0.4669   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2792   -1.2324    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327   -0.8919    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -1.2178   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -0.8145    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   -1.1444   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   -0.8339   -0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -1.6143   -0.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    0.2851   -1.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    0.5961   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385    0.7722    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528    1.8639    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264    1.0735    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806    1.4214    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5427    1.3981    0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0539    1.4412   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9268   -0.7296   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164   -0.8045   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7875   -0.9957    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4243   -2.3151    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    0.1886    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -1.4261    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824   -2.2851   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073   -0.6166   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -1.3404    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    0.2891    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528   -0.6756   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596   -2.2562   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966   -0.1350   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    1.5581   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540   -0.1629    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854    2.6817    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    1.5249    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1921    2.3024    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192    0.1538   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9510    1.7030    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8300    1.6876   -0.8673 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  2  0
  8 10  1  0
 10 11  1  0
 11 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
 11 30  1  0
 11 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

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isobutyl octanoic acid	Generator
2-Methylpropyl octanoic acid	Generator
Isobutyl caprylic acid	Generator

Chemical Formula

C₁₂H₂₄O₂

Average Molecular Weight

200.3178

Monoisotopic Molecular Weight

200.177630012

IUPAC Name

2-methylpropyl octanoate

Traditional Name

2-methylpropyl octanoate

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

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

InChI Key

CFQRBRGFNFRMBD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059868)

Source

Exogenous

Exogenous (HMDB: HMDB0059868)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	4.53	ALOGPS
logP	4.09	ChemAxon
logS	-4.1	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	9	ChemAxon
Refractivity	58.79 m³·mol⁻¹	ChemAxon
Polarizability	25.45 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	151.853	31661259
DarkChem	[M-H]-	148.128	31661259
DeepCCS	[M+H]+	149.06	30932474
DeepCCS	[M-H]-	147.165	30932474
DeepCCS	[M-2H]-	180.818	30932474
DeepCCS	[M+Na]+	154.838	30932474
AllCCS	[M+H]+	152.9	32859911
AllCCS	[M+H-H2O]+	149.3	32859911
AllCCS	[M+NH4]+	156.1	32859911
AllCCS	[M+Na]+	157.1	32859911
AllCCS	[M-H]-	154.4	32859911
AllCCS	[M+Na-2H]-	156.0	32859911
AllCCS	[M+HCOO]-	157.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.6 minutes	32390414
Predicted by Siyang on May 30, 2022	20.1379 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.88 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2680.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	689.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	249.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	411.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	445.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	896.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	877.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	93.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1711.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	577.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1741.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	612.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	478.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	585.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	612.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isobutyl octanoate	[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	1970.4	Standard polar	33892256
Isobutyl octanoate	[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	1444.8	Standard non polar	33892256
Isobutyl octanoate	[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	1148.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Isobutyl octanoate CI-B (Non-derivatized)	splash10-0udi-0290000000-931ed1e470eaf230476f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isobutyl octanoate EI-B (Non-derivatized)	splash10-0a4i-9300000000-c43b65147276dc57d073	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isobutyl octanoate EI-B (Non-derivatized)	splash10-0a4i-9200000000-dc7d7eb133eff7e0564e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isobutyl octanoate CI-B (Non-derivatized)	splash10-0udi-0290000000-931ed1e470eaf230476f	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isobutyl octanoate EI-B (Non-derivatized)	splash10-0a4i-9300000000-c43b65147276dc57d073	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isobutyl octanoate EI-B (Non-derivatized)	splash10-0a4i-9200000000-dc7d7eb133eff7e0564e	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobutyl octanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9200000000-796a5f09101eddad2831	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobutyl octanoate 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 - Isobutyl octanoate 10V, Positive-QTOF	splash10-0pb9-9460000000-15ff28115e91e3e76876	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl octanoate 20V, Positive-QTOF	splash10-0a4i-9200000000-36f9b62cc18b265d3d68	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl octanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-8d6e8b896c9a796a04b1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl octanoate 10V, Negative-QTOF	splash10-002b-1900000000-3226a58622c90c7db6e6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl octanoate 20V, Negative-QTOF	splash10-004m-4900000000-ed55b42d5c49fcf35aa2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl octanoate 40V, Negative-QTOF	splash10-052f-9300000000-876f875ba0a11fc6e612	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl octanoate 10V, Positive-QTOF	splash10-0kdi-9320000000-c433f273c8d33047f037	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl octanoate 20V, Positive-QTOF	splash10-0a4i-9000000000-d2359f057b38a7cc3c31	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl octanoate 40V, Positive-QTOF	splash10-0a4i-9000000000-4d9def3cedd61938361d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl octanoate 10V, Negative-QTOF	splash10-0002-0900000000-6ece2723bcbb4e92bafd	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl octanoate 20V, Negative-QTOF	splash10-0592-2900000000-287eed5a23f32331de6e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl octanoate 40V, Negative-QTOF	splash10-05fr-9300000000-83d73934fff372c98007	2021-10-11	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

79582

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Isobutyl octanoate (HMDB0059868)

MOL for HMDB0059868 (Isobutyl octanoate)

3D MOL for HMDB0059868 (Isobutyl octanoate)

3D SDF for HMDB0059868 (Isobutyl octanoate)

3D-SDF for HMDB0059868 (Isobutyl octanoate)

PDB for HMDB0059868 (Isobutyl octanoate)

3D PDB for HMDB0059868 (Isobutyl octanoate)

SMILES for HMDB0059868 (Isobutyl octanoate)

INCHI for HMDB0059868 (Isobutyl octanoate)

Structure for HMDB0059868 (Isobutyl octanoate)

3D Structure for HMDB0059868 (Isobutyl octanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra