Ketcher 09031515512D 1   1.00000     0.00000     0

 16 15  0     0  0            999 V2000
    9.5785  -14.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1095  -14.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1153  -15.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411  -13.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2526  -15.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3787  -14.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845  -15.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8405  -14.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9721  -13.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9836  -15.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7029  -13.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7029  -12.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4501  -13.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3170  -14.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3124  -15.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1845  -13.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  7  6  1  0     0  0
  9  8  1  0     0  0
  2  9  1  0     0  0
  3 10  1  0     0  0
  8 11  1  0     0  0
 11 12  2  0     0  0
 11  1  1  0     0  0
  1 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 14 16  1  0     0  0
M  END
> <ID>
CHEBI:87570

> <NAME>
isobutyl decanoate

> <DEFINITION>
A decanoate ester obtained by the formal condensation of the carboxy group of decanoc acid (capric acid) with the alcoholic hydroxy group of isobutanol.

> <STAR>
3

> <SYNONYM>
n-Capric acid isobutyl ester; Isobutyl decanoate

> <IUPAC_NAME>
2-methylpropyl decanoate

> <FORMULA>
C14H28O2

> <MASS>
228.371

> <MONOISOTOPIC_MASS>
228.20893

> <CHARGE>
0

> <SMILES>
O(C(CCCCCCCCC)=O)CC(C)C

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

> <INCHIKEY>
AXTPGRJJIGEOOY-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
30673-38-2

> <REAXYS_REGISTRY_NUMBER>
8320376

> <CHEMIDPLUS>
30673-38-2

> <NIST_CHEMISTRY_WEBBOOK>
30673-38-2

> <PUBMED_CITATION>
4055952

$$$$