250096
  CDK     1203211124

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.0790    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0 
  1  8  1  0  0  0  0 
  2  8  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  2  0  0  0  0 
  3  6  1  0  0  0  0 
  5  9  1  0  0  0  0 
  6 10  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7 12  1  0  0  0  0 
  7 13  2  0  0  0  0 
  9 11  2  0  0  0  0 
 10 11  1  0  0  0  0 
 13 14  1  0  0  0  0 
M  END
> <ID>
CHEBI:187225

> <NAME>
Benzyl trans-2-methyl-2-butenoate

> <STAR>
2

> <IUPAC_NAME>
benzyl (E)-2-methylbut-2-enoate

> <FORMULA>
C12H14O2

> <MASS>
190.242

> <MONOISOTOPIC_MASS>
190.09938

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3+

> <INCHIKEY>
QRGSTISKDZCDHV-XCVCLJGOSA-N

> <CAS_REGISTRY_NUMBER>
37526-88-8

> <CHEMIDPLUS>
37526-88-8

$$$$