musk ketone

Synonyms: 2-acetyl-5-tert-butyl-4,6-dinitroxylene, "ketone moschus", "1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone"

Source: musk ketone is a widely used artificial fragrance which has been identified in human fatty tissue and milk.

Identifiers:

IUPAC Name: 1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone
CAS Number: 81-14-1
PubChem ID: 6669
InChiKey: WXCMHFPAUCOJIG-UHFFFAOYSA-N
Canonical SMILES: CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C(=O)C

Structural Properties:

Molecular Formula: C₁₄H₁₈N₂O₅
Molecular Weight: 294.3

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 5
Number of atoms different from hydrogen: 21

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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

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