Marvin  06130711052D          

  9  9  0  0  0  0            999 V2000
    0.0361    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349   -0.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488   -0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639   -0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651    0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    1.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    2.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    1.9313    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0368    2.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  5  2  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  8  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <ID>
CHEBI:34656

> <NAME>
cumene

> <DEFINITION>
An alkylbenzene that is benzene carrying an isopropyl group.

> <STAR>
3

> <SYNONYM>
Isopropylbenzene; Cumene; 2-Phenylpropane; (1-Methylethyl)benzene

> <IUPAC_NAME>
(propan-2-yl)benzene

> <FORMULA>
C9H12

> <MASS>
120.19158

> <MONOISOTOPIC_MASS>
120.09390

> <CHARGE>
0

> <SMILES>
CC(C)c1ccccc1

> <INCHI>
InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3

> <INCHIKEY>
RWGFKTVRMDUZSP-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1236613

> <CAS_REGISTRY_NUMBER>
98-82-8

> <REAXYS_REGISTRY_NUMBER>
1236613

> <CHEMIDPLUS>
98-82-8

> <KEGG_COMPOUND_ACCESSION>
C14396

> <METACYC_ACCESSION>
CPD0-2360

> <WIKIPEDIA_ACCESSION>
Cumene

> <PUBMED_CITATION>
19340095; 24441387

$$$$