CDK     1023151741

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0 
  7  5  1  0  0  0  0 
  9  1  2  0  0  0  0 
  9  2  1  0  0  0  0 
 10  3  1  0  0  0  0 
 10  4  1  0  0  0  0 
 11  6  1  0  0  0  0 
 11  8  2  0  0  0  0 
 11  9  1  0  0  0  0 
 12  7  2  0  0  0  0 
 12  8  1  0  0  0  0 
 12 10  1  0  0  0  0 
M  END
> <ID>
CHEBI:88570

> <NAME>
1-(1-methylethenyl)-3-(1-methylethyl)-benzene

> <STAR>
2

> <SYNONYM>
1-(prop-1-en-2-yl)-3-(propan-2-yl)benzene; 1-(1-Methylethenyl)-3-(1-methylethyl)-benzene

> <FORMULA>
C12H16

> <MASS>
160.256

> <MONOISOTOPIC_MASS>
160.12520

> <CHARGE>
0

> <SMILES>
C=C(C)C=1C=CC=C(C1)C(C)C

> <INCHI>
InChI=1S/C12H16/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-8,10H,1H2,2-4H3

> <INCHIKEY>
BDXXZCIRCYKRBT-UHFFFAOYSA-N

> <PUBMED_CITATION>
23247570; 24421258

$$$$