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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-07 21:33:51 UTC

Update Date

2022-03-07 03:17:37 UTC

HMDB ID

HMDB0059865

Secondary Accession Numbers

HMDB59865

Metabolite Identification

Common Name

Isobutyl decanoate

Description

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

Structure

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

121738
  Mrv0541 12191221282D          

 44 43  0  0  0  0            999 V2000
    8.7949    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.0313    0.0000 O   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
    4.5080    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
    3.7935   -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
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    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
   10.2239    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
    9.5094   -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
   10.9383   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    1.0313    0.0000 C   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
    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
    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
    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
    6.3226   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9802   -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
    7.6947    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0372    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
    9.7809    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1806   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8382   -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
   10.6826   -0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1941    0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7354    1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7124    1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 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
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END

HMDB0059865
     RDKit          3D
Isobutyl decanoate
 44 43  0  0  0  0  0  0  0  0999 V2000
   -6.4049   -1.0808    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959   -0.7726    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336    0.1632   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.5423   -1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    1.2662   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765    0.7126    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -0.6051    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009   -0.6210    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    0.3156    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901    0.2537   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315   -0.5009   -1.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599    1.0651    0.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801    1.0915   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832   -0.2365   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4455   -0.6199    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5052   -0.1106   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0049   -0.2036    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6601   -1.9365   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5866   -1.3653    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827   -1.7204    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6220   -0.2520    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2452   -0.3827   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3909    1.0859   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671    1.2295   -2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -0.3452   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311    1.6012   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    2.2827   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366    1.4317    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659    0.7367    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503   -1.4477    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -0.8407    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -1.6543    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -0.4766   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.1340    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    1.3651    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474    1.8039   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926    1.5367   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996   -1.0263   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -0.4530    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863   -0.0391    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151   -1.6817    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    0.6256   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517   -1.1218   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817    0.2509   -2.3352 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
 13 14  1  0
 14 15  1  0
 14 16  1  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
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
M  END

121738
  Mrv0541 12191221282D          

 44 43  0  0  0  0            999 V2000
    8.7949    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.0313    0.0000 O   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
    4.5080    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
    3.7935   -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
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    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
   10.2239    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
    9.5094   -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
   10.9383   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    1.0313    0.0000 C   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
    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
    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
    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
    6.3226   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9802   -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
    7.6947    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0372    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
    9.7809    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1806   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8382   -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
   10.6826   -0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1941    0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7354    1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7124    1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 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
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059865

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-14(15)16-12-13(2)3/h13H,4-12H2,1-3H3

> <INCHI_KEY>
AXTPGRJJIGEOOY-UHFFFAOYSA-N

> <FORMULA>
C14H28O2

> <MOLECULAR_WEIGHT>
228.3709

> <EXACT_MASS>
228.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.67693561249603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methylpropyl decanoate

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
4.979368019666667

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033294936705037

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
67.9909

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpropyl decanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059865
     RDKit          3D
Isobutyl decanoate
 44 43  0  0  0  0  0  0  0  0999 V2000
   -6.4049   -1.0808    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959   -0.7726    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336    0.1632   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.5423   -1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    1.2662   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765    0.7126    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -0.6051    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009   -0.6210    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    0.3156    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901    0.2537   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315   -0.5009   -1.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599    1.0651    0.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801    1.0915   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832   -0.2365   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4455   -0.6199    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5052   -0.1106   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0049   -0.2036    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6601   -1.9365   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5866   -1.3653    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827   -1.7204    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6220   -0.2520    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2452   -0.3827   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3909    1.0859   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671    1.2295   -2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -0.3452   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311    1.6012   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    2.2827   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366    1.4317    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659    0.7367    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503   -1.4477    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -0.8407    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -1.6543    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -0.4766   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.1340    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    1.3651    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474    1.8039   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926    1.5367   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996   -1.0263   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -0.4530    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863   -0.0391    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151   -1.6817    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    0.6256   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517   -1.1218   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817    0.2509   -2.3352 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
 13 14  1  0
 14 15  1  0
 14 16  1  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
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
M  END

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 121738                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0      16.417   0.385   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      15.083  -1.925   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.749  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.415   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.082   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.416  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.747   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.750   0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.085   0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.083  -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       3.080   0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.418  -0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.085   1.925   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       9.135  -1.116   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0      10.362  -1.116   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       9.029   1.116   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       7.801   1.116   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      11.696   1.116   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      10.469   1.116   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       6.468  -1.116   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       7.695  -1.116   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      11.802  -1.116   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      13.030  -1.116   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.361   1.116   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.134   1.116   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      14.363   1.116   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      13.136   1.116   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.800  -1.116   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.028  -1.116   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      18.258   0.862   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      17.137  -1.116   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      18.365  -1.116   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.557   1.212   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.253   0.862   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.603  -0.442   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      19.941  -1.212   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      21.245  -0.862   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      20.896   0.442   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      20.039   1.925   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      19.085   2.880   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      18.130   1.925   0.000  0.00  0.00           H+0
CONECT    1   12   13                                                       
CONECT    2   12                                                            
CONECT    3    4    5   17   18                                             
CONECT    4    3    6   19   20                                             
CONECT    5    3    7   21   22                                             
CONECT    6    4    8   23   24                                             
CONECT    7    5    9   25   26                                             
CONECT    8    6   10   27   28                                             
CONECT    9    7   12   29   30                                             
CONECT   10    8   14   31   32                                             
CONECT   11   13   15   16   33                                             
CONECT   12    1    2    9                                                  
CONECT   13    1   11   34   35                                             
CONECT   14   10   36   37   38                                             
CONECT   15   11   39   40   41                                             
CONECT   16   11   42   43   44                                             
CONECT   17    3                                                            
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20    4                                                            
CONECT   21    5                                                            
CONECT   22    5                                                            
CONECT   23    6                                                            
CONECT   24    6                                                            
CONECT   25    7                                                            
CONECT   26    7                                                            
CONECT   27    8                                                            
CONECT   28    8                                                            
CONECT   29    9                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
CONECT   32   10                                                            
CONECT   33   11                                                            
CONECT   34   13                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

COMPND    HMDB0059865
HETATM    1  C1  UNL     1      -6.405  -1.081   0.401  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.896  -0.773   0.230  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.734   0.163  -0.933  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.349   0.542  -1.296  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.480   1.266  -0.377  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.077   0.713   0.923  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.374  -0.605   0.866  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.101  -0.621   0.072  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.939   0.316   0.587  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.190   0.254  -0.226  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.331  -0.501  -1.221  1.00  0.00           O  
HETATM   12  O2  UNL     1       3.260   1.065   0.121  1.00  0.00           O  
HETATM   13  C11 UNL     1       4.480   1.092  -0.567  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.183  -0.237  -0.581  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.446  -0.620   0.873  1.00  0.00           C  
HETATM   16  C14 UNL     1       6.505  -0.111  -1.290  1.00  0.00           C  
HETATM   17  H1  UNL     1      -7.005  -0.204   0.153  1.00  0.00           H  
HETATM   18  H2  UNL     1      -6.660  -1.936  -0.229  1.00  0.00           H  
HETATM   19  H3  UNL     1      -6.587  -1.365   1.457  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.383  -1.720   0.053  1.00  0.00           H  
HETATM   21  H5  UNL     1      -4.622  -0.252   1.159  1.00  0.00           H  
HETATM   22  H6  UNL     1      -5.245  -0.383  -1.798  1.00  0.00           H  
HETATM   23  H7  UNL     1      -5.391   1.086  -0.778  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.467   1.229  -2.215  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.831  -0.345  -1.785  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.531   1.601  -0.925  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.962   2.283  -0.159  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.237   1.432   1.293  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.766   0.737   1.758  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.050  -1.448   0.596  1.00  0.00           H  
HETATM   31  H15 UNL     1      -1.070  -0.841   1.931  1.00  0.00           H  
HETATM   32  H16 UNL     1       0.318  -1.654   0.167  1.00  0.00           H  
HETATM   33  H17 UNL     1      -0.297  -0.477  -1.023  1.00  0.00           H  
HETATM   34  H18 UNL     1       1.215   0.134   1.638  1.00  0.00           H  
HETATM   35  H19 UNL     1       0.564   1.365   0.437  1.00  0.00           H  
HETATM   36  H20 UNL     1       5.147   1.804  -0.002  1.00  0.00           H  
HETATM   37  H21 UNL     1       4.393   1.537  -1.584  1.00  0.00           H  
HETATM   38  H22 UNL     1       4.600  -1.026  -1.048  1.00  0.00           H  
HETATM   39  H23 UNL     1       4.535  -0.453   1.449  1.00  0.00           H  
HETATM   40  H24 UNL     1       6.286  -0.039   1.291  1.00  0.00           H  
HETATM   41  H25 UNL     1       5.715  -1.682   0.877  1.00  0.00           H  
HETATM   42  H26 UNL     1       7.176   0.626  -0.820  1.00  0.00           H  
HETATM   43  H27 UNL     1       6.952  -1.122  -1.333  1.00  0.00           H  
HETATM   44  H28 UNL     1       6.282   0.251  -2.335  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   11   12
CONECT   12   13
CONECT   13   14   36   37
CONECT   14   15   16   38
CONECT   15   39   40   41
CONECT   16   42   43   44
END

HMDB0059865
     RDKit          3D
Isobutyl decanoate
 44 43  0  0  0  0  0  0  0  0999 V2000
   -6.4049   -1.0808    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959   -0.7726    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336    0.1632   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.5423   -1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    1.2662   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765    0.7126    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -0.6051    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009   -0.6210    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    0.3156    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901    0.2537   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315   -0.5009   -1.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599    1.0651    0.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801    1.0915   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832   -0.2365   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4455   -0.6199    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5052   -0.1106   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0049   -0.2036    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6601   -1.9365   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5866   -1.3653    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827   -1.7204    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6220   -0.2520    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2452   -0.3827   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3909    1.0859   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671    1.2295   -2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -0.3452   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311    1.6012   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    2.2827   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366    1.4317    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659    0.7367    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503   -1.4477    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -0.8407    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -1.6543    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -0.4766   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.1340    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    1.3651    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474    1.8039   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926    1.5367   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996   -1.0263   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -0.4530    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863   -0.0391    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151   -1.6817    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    0.6256   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517   -1.1218   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817    0.2509   -2.3352 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
 13 14  1  0
 14 15  1  0
 14 16  1  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
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Capric acid isobutyl ester	ChEBI
N-Caprate isobutyl ester	Generator
Isobutyl decanoic acid	Generator

Chemical Formula

C₁₄H₂₈O₂

Average Molecular Weight

228.3709

Monoisotopic Molecular Weight

228.20893014

IUPAC Name

2-methylpropyl decanoate

Traditional Name

2-methylpropyl decanoate

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

InChI Identifier

InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-14(15)16-12-13(2)3/h13H,4-12H2,1-3H3

InChI Key

AXTPGRJJIGEOOY-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

fatty acid ester (CHEBI:87570 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059865)

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	0.0015 g/L	ALOGPS
logP	5.48	ALOGPS
logP	4.98	ChemAxon
logS	-5.2	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	11	ChemAxon
Refractivity	67.99 m³·mol⁻¹	ChemAxon
Polarizability	29.68 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]+	159.239	31661259
DarkChem	[M-H]-	157.772	31661259
DeepCCS	[M+H]+	162.665	30932474
DeepCCS	[M-H]-	160.942	30932474
DeepCCS	[M-2H]-	194.976	30932474
DeepCCS	[M+Na]+	168.994	30932474
AllCCS	[M+H]+	162.4	32859911
AllCCS	[M+H-H2O]+	159.1	32859911
AllCCS	[M+NH4]+	165.5	32859911
AllCCS	[M+Na]+	166.4	32859911
AllCCS	[M-H]-	163.2	32859911
AllCCS	[M+Na-2H]-	164.6	32859911
AllCCS	[M+HCOO]-	166.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isobutyl decanoate	[H]C([H])([H])C([H])([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]	2167.7	Standard polar	33892256
Isobutyl decanoate	[H]C([H])([H])C([H])([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]	1617.7	Standard non polar	33892256
Isobutyl decanoate	[H]C([H])([H])C([H])([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]	1364.6	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 decanoate EI-B (Non-derivatized)	splash10-0a4i-9200000000-04fe04dea265d31d9cd3	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isobutyl decanoate CI-B (Non-derivatized)	splash10-004i-0590000000-eef3d22fa45b4cd9dd49	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isobutyl decanoate EI-B (Non-derivatized)	splash10-0a4i-9200000000-e8404a98518ed8ad4134	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isobutyl decanoate EI-B (Non-derivatized)	splash10-0a4i-9200000000-04fe04dea265d31d9cd3	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isobutyl decanoate CI-B (Non-derivatized)	splash10-004i-0590000000-eef3d22fa45b4cd9dd49	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isobutyl decanoate EI-B (Non-derivatized)	splash10-0a4i-9200000000-e8404a98518ed8ad4134	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobutyl decanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9500000000-9f83b0fb93529e842285	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobutyl decanoate 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 decanoate 10V, Positive-QTOF	splash10-0a6r-9580000000-11855dbdec80014d27a3	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl decanoate 20V, Positive-QTOF	splash10-0a4i-9300000000-2e170a4875a11e49599a	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl decanoate 40V, Positive-QTOF	splash10-0a4i-9000000000-106e4a4ea6eb6d25713c	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl decanoate 10V, Negative-QTOF	splash10-0fb9-2790000000-596ed61be0b1c691581d	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl decanoate 20V, Negative-QTOF	splash10-0fmi-3920000000-fea045321905e44b2062	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl decanoate 40V, Negative-QTOF	splash10-0ki6-9500000000-5a784d6ed63e4366b36c	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl decanoate 10V, Positive-QTOF	splash10-056r-9470000000-316883daefbdd572a89a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl decanoate 20V, Positive-QTOF	splash10-0a4i-9100000000-13cc3bf19bbe347311f2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl decanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-3d52e0a62c67cddf783f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl decanoate 10V, Negative-QTOF	splash10-004i-0590000000-72e0a34bd1df2c729286	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl decanoate 20V, Negative-QTOF	splash10-0ufr-1930000000-53c555b0794eed44783e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl decanoate 40V, Negative-QTOF	splash10-00di-9700000000-bdb612cc7464101a7b7f	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart 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

121738

PDB ID

Not Available

ChEBI ID

87570

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 decanoate (HMDB0059865)

MOL for HMDB0059865 (Isobutyl decanoate)

3D MOL for HMDB0059865 (Isobutyl decanoate)

3D SDF for HMDB0059865 (Isobutyl decanoate)

3D-SDF for HMDB0059865 (Isobutyl decanoate)

PDB for HMDB0059865 (Isobutyl decanoate)

3D PDB for HMDB0059865 (Isobutyl decanoate)

SMILES for HMDB0059865 (Isobutyl decanoate)

INCHI for HMDB0059865 (Isobutyl decanoate)

Structure for HMDB0059865 (Isobutyl decanoate)

3D Structure for HMDB0059865 (Isobutyl decanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra