Ketcher 08101509022D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
    7.8695   -5.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0034   -4.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695   -6.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0034   -6.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374   -6.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374   -5.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7355   -4.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6015   -5.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4676   -4.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3337   -5.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1996   -4.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0657   -5.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1996   -3.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3337   -6.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0     0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  2  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
 10  9  1  0     0  0
 10 14  2  0     0  0
 10 11  1  0     0  0
 11 13  1  0     0  0
 11 12  1  0     0  0
M  END
> <ID>
CHEBI:87409

> <NAME>
phenethyl isobutyrate

> <DEFINITION>
A carboxylic ester obtained by the formal condensation of 2-phenylethanol with  isobutyric acid.

> <STAR>
3

> <SYNONYM>
beta-phenylethyl isobutyrate; benzylcarbinol isobutyrate

> <IUPAC_NAME>
2-phenylethyl 2-methylpropanoate

> <FORMULA>
C12H16O2

> <MASS>
192.25420

> <MONOISOTOPIC_MASS>
192.11503

> <CHARGE>
0

> <SMILES>
CC(C)C(=O)OCCc1ccccc1

> <INCHI>
InChI=1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

> <INCHIKEY>
JDQVBGQWADMTAM-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
103-48-0

> <REAXYS_REGISTRY_NUMBER>
2330243

> <CHEMIDPLUS>
103-48-0

> <NIST_CHEMISTRY_WEBBOOK>
103-48-0

$$$$