7646
  CDK     0602212311

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.0790    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -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
    3.0790   -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
    3.0790   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4751    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 
  3  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 12 13  1  0  0  0  0 
M  END
> <ID>
CHEBI:173823

> <NAME>
Phenylmethyl 2-methylpropanoate

> <STAR>
2

> <IUPAC_NAME>
benzyl 2-methylpropanoate

> <FORMULA>
C11H14O2

> <MASS>
178.231

> <MONOISOTOPIC_MASS>
178.09938

> <CHARGE>
0

> <SMILES>
O(C(=O)C(C)C)CC1=CC=CC=C1

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

> <INCHIKEY>
UIKJRDSCEYGECG-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
103-28-6

> <CHEMIDPLUS>
103-28-6

$$$$