80267
  CDK     0829231231

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.5079   -1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  2  0  0  0  0 
  2  5  1  0  0  0  0 
  3  7  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  8  1  0  0  0  0 
  5  9  2  0  0  0  0 
  6 10  2  0  0  0  0 
  9 10  1  0  0  0  0 
M  END
> <ID>
CHEBI:196444

> <NAME>
3-Ethyl-4-methylphenol

> <STAR>
2

> <IUPAC_NAME>
3-ethyl-4-methylphenol

> <FORMULA>
C9H12O

> <MASS>
136.194

> <MONOISOTOPIC_MASS>
136.08882

> <CHARGE>
0

> <SMILES>
OC1=CC(CC)=C(C=C1)C

> <INCHI>
InChI=1S/C9H12O/c1-3-8-6-9(10)5-4-7(8)2/h4-6,10H,3H2,1-2H3

> <INCHIKEY>
BTRPJOHXPQOVLS-UHFFFAOYSA-N

$$$$