Isophorone

Synonyms: Isoacetophorone, "3,5,5-Trimethylcyclohex-2-en-1-one", "Isoforone", "Izoforon", "Isoforon", "Isooctopherone", "3,5,5-Trimethyl-2-cyclohexen-1-one", "3,5,5-Trimethylcyclohex-2-enone", "alpha-Isophorone", "2-Cyclohexen-1-one, 3,5,5-trimethyl-", "1,1,3-Trimethyl-3-cyclohexene-5-one", "Isophoron", "3,5,5-Trimethyl-2-cyclohexenone", "3,5,5-Trimethyl-2-cyclohexen-1-on"

Source: Isophorone is used in industrial solvents and as a chemical intermediate for the synthesis of resins, dyes and insecticides, among others.

Identifiers:

IUPAC Name: 3,5,5-trimethylcyclohex-2-en-1-one
CAS Number: 78-59-1
PubChem ID: 6544
InChiKey: HJOVHMDZYOCNQW-UHFFFAOYSA-N
Canonical SMILES: CC1=CC(=O)CC(C1)(C)C

Structural Properties:

Molecular Formula: C₉H₁₄O
Molecular Weight: 138,210

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 1
Number of atoms different from hydrogen: 10

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Evidence Supporting This Chemical as an Emerging Contaminant

Baldwin, A. K., Corsi, S. R., De Cicco, L. A., Lenaker, P. L., Lutz, M. A., Sullivan, D. J., & Richards, K. D. (2016). Organic contaminants in Great Lakes tributaries: Prevalence and potential aquatic toxicity. Science of the Total Environment, 554, 42-52.

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