Ketcher 07201513062D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
    3.7321    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0     0  0
  2  7  2  0     0  0
  3  4  1  0     0  0
  3  5  1  0     0  0
  3  7  1  0     0  0
  4  6  1  0     0  0
  5  8  2  0     0  0
  5  9  1  0     0  0
  8 10  1  0     0  0
  9 11  2  0     0  0
 10 12  2  0     0  0
 11 12  1  0     0  0
M  END
> <ID>
CHEBI:86545

> <NAME>
2-phenylbutyric acid

> <DEFINITION>
A monocarboxylic acid that is butyric acid substituted by a phenyl group at position 2.

> <STAR>
3

> <SYNONYM>
alpha-phenylbutyric acid; alpha-ethyl-alpha-toluic acid

> <IUPAC_NAME>
2-phenylbutanoic acid

> <FORMULA>
C10H12O2

> <MASS>
164.20110

> <MONOISOTOPIC_MASS>
164.08373

> <CHARGE>
0

> <SMILES>
CCC(C(O)=O)c1ccccc1

> <INCHI>
InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)

> <INCHIKEY>
OFJWFSNDPCAWDK-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
90-27-7

> <REAXYS_REGISTRY_NUMBER>
509876

> <CHEMIDPLUS>
90-27-7

> <NIST_CHEMISTRY_WEBBOOK>
90-27-7

> <PUBMED_CITATION>
21794984; 6643637; 9089001

$$$$