20354
  CDK     0910211425

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3644    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0 
  1  7  1  0  0  0  0 
  2  6  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 11 12  1  0  0  0  0 
M  END
> <ID>
CHEBI:180407

> <NAME>
Phenyl butyrate

> <STAR>
2

> <IUPAC_NAME>
phenyl butanoate

> <FORMULA>
C10H12O2

> <MASS>
164.204

> <MONOISOTOPIC_MASS>
164.08373

> <CHARGE>
0

> <SMILES>
O(C(=O)CCC)C1=CC=CC=C1

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

> <INCHIKEY>
IGVPBCZDHMIOJH-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
4346-18-3

> <CHEMIDPLUS>
4346-18-3

$$$$