traseolide

Synonyms: 1-[2,3-Dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl]ethan-1-one, "5-acetyl-1,1,2,6-tetramethyl-3-isopropylindane".

Source: traseolide is widely used as a fragrance in personal care products, perfumes and cleaning agents.

Identifiers:

IUPAC Name: 1-(1,1,2,6-tetramethyl-3-propan-2-yl-2,3-dihydroinden-5-yl)ethanone
CAS Number: 68140-48-7
PubChem ID: 91696
InChiKey: IMRYETFJNLKUHK-UHFFFAOYSA-N
Canonical SMILES: CC1C(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(C)C

Structural Properties:

Molecular Formula: C₁₈H₂₆O
Molecular Weight: 258.4

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 1
Number of atoms different from hydrogen: 19

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2D structure (.sdf)
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Evidence Supporting This Chemical as an Emerging Contaminant

Montes-Grajales, D., Fennix-Agudelo, M., & Miranda-Castro, W. (2017). Occurrence of personal care products as emerging chemicals of concern in water resources: A review. Science of the Total Environment, 595, 601-614.

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2D-structure

3D-structure