isoprene

Synonyms: "2-methyl-1,3-butadiene", "isopentadiene", "2-methylbutadiene", "2-methylbuta-1,3-diene", "2-methyldivinyl", "isoterpene", "Isopren", "3-methyl-1,3-butadiene".

Source: Isoprene is a structural component of natural rubber, and about 95% of industrial isoprene is used to produce cis-1,4-polyisoprene, a synthetic rubber used to make diving suits.

Identifiers:

IUPAC Name: 2-methylbuta-1,3-diene
CAS Number: 78-79-5
PubChem ID: 6557
InChiKey: RRHGJUQNOFWUDK-UHFFFAOYSA-N
Canonical SMILES: CC(=C)C=C

Structural Properties:

Molecular Formula: C₅H₈
Molecular Weight: 68.119

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 0
Number of atoms different from hydrogen: 5

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

Doerr JK, Hooser SB, Smith BJ, and Sipes IG. (1995). Ovarian toxicity of 4-vinylcyclohexene and related olefins in B6C3F1 mice: role of diepoxides. Chem Res Tox, 8(7), 963-969. DOI: 10.1021/tx00049a010. URL: http://pubs.acs.org/doi/abs/10.1021/tx00049a010.
Melnick RL, Sills RC, Roycroft JH, Chou BJ, Ragan HA, Miller RA. 1994. Isoprene, an endogenous hydrocarbon and industrial chemical, induces multiple organ neoplasia in rodents after 26 weeks of inhalation exposure. Cancer Res 54(20):5333-5339. URL: http://cancerres.aacrjournals.org/content/54/20/5333.long.
Placke ME, Griffis L, Bird M, Bus J, Persing RL, Cox LA, Jr. 1996. Chronic inhalation oncogenicity study of isoprene in B6C3F1 mice. Toxicology 113(1-3):253-262. DOI: 10.1016/0300-483X(96)03454-3. URL: https://www.sciencedirect.com/science/article/pii/0300483X96034543.