cumene

Synonyms: "isopropylbenzene", "2-phenylpropane", "(1-methylethyl)benzene", "cumol", "isopropylbenzol", "Cumeen", "isopropylbenzeen", "isopropilbenzene", "propan-2-ylbenzene", "isopropyl-benzol", "benzene, isopropyl", "propane, 2-phenyl", "phenol bottoms", "(1-methylethyl)-benzen", "polyphenyl residue", "(methylethyl)benzene", "(propan-2-yl)benzene", "isopropylbenzen".

Source: cumene is a chemical intermediate used for the production of phenol and acetone.

Identifiers:

IUPAC Name: cumene
CAS Number: 98-82-8
PubChem ID: 7406
InChiKey: RWGFKTVRMDUZSP-UHFFFAOYSA-N
Canonical SMILES: CC(C)C1=CC=CC=C1

Structural Properties:

Molecular Formula: C₉H₁₂
Molecular Weight: 120.195

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 0
Number of atoms different from hydrogen: 9

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3D structure (.sdf)
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3D structure (.pdb)
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Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

Kassotis CD, Klemp KC, Vu DC, Lin CH, Meng CX, Besch-Williford CL, Pinatti L, Zoeller RT, Drobnis EZ, Balise VD, et al. 2015 in press. Endocrine-disrupting activity of hydraulic fracturing chemicals and adverse health outcomes after prenatal exposure in male mice. Endocrinology:en20151375. DOI: 10.1210/en.2015-1375. URL: https://academic.oup.com/endo/article/156/12/4458/2422671.
Kassotis CD, Tillitt DE, Davis JW, Hormann AM, Nagel SC. 2014. Estrogen and androgen receptor activities of hydraulic fracturing chemicals and surface and ground water in a drilling-dense region. Endocrinology 155(3):897-907. DOI: 10.1210/en.2013-1697. URL: https://academic.oup.com/endo/article/155/3/897/2843268.