12161
  CDK     0602212310

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  7  1  0  0  0  0 
  2  5  2  0  0  0  0 
  2  6  1  0  0  0  0 
  2  8  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  8  9  2  0  0  0  0 
M  END
> <ID>
CHEBI:173312

> <NAME>
4-Methylstyrene

> <STAR>
2

> <IUPAC_NAME>
1-ethenyl-4-methylbenzene

> <FORMULA>
C9H10

> <MASS>
118.179

> <MONOISOTOPIC_MASS>
118.07825

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C9H10/c1-3-9-6-4-8(2)5-7-9/h3-7H,1H2,2H3

> <INCHIKEY>
JLBJTVDPSNHSKJ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
622-97-9

> <CHEMIDPLUS>
622-97-9

$$$$