Ketcher 08171511592D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
   10.4094  -13.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4094  -14.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1416  -13.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2755  -12.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2755  -14.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1416  -14.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8736  -13.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0075  -12.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0075  -11.8810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7396  -12.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6056  -13.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4716  -12.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6056  -14.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  8  3  1  0     0  0
  4  1  1  0     0  0
  3  4  2  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  5  6  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
 10  7  1  0     0  0
 11 10  1  0     0  0
 13 11  1  0     0  0
 12 11  1  0     0  0
M  END
> <ID>
CHEBI:87500

> <NAME>
isobutyl benzoate

> <DEFINITION>
A benzoate ester obtained by the formal condensation of benzoic acid with isobutanol.

> <STAR>
3

> <SYNONYM>
benzoic acid isobutyl ester

> <IUPAC_NAME>
2-methylpropyl benzoate

> <FORMULA>
C11H14O2

> <MASS>
178.22770

> <MONOISOTOPIC_MASS>
178.09938

> <CHARGE>
0

> <SMILES>
CC(C)COC(=O)c1ccccc1

> <INCHI>
InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

> <INCHIKEY>
KYZHGEFMXZOSJN-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
120-50-3

> <REAXYS_REGISTRY_NUMBER>
2045961

> <CHEMIDPLUS>
120-50-3

> <NIST_CHEMISTRY_WEBBOOK>
120-50-3

> <PUBMED_CITATION>
8005463

$$$$