musk xylene

Synonyms: musk xylol, "xylene musk", "2,4,6-trinitro-1,3-dimethyl-5-tert-butylbenzene"

Source: musk xylene is a chemical compound used as a fragrance in cosmetics products, detergents, fabric softeners, and household cleaning products.

Identifiers:

IUPAC Name: 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene
CAS Number: 81-15-2
PubChem ID: 62329
InChiKey: XMWRWTSZNLOZFN-UHFFFAOYSA-N
Canonical SMILES: CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)[N+](=O)[O-]

Structural Properties:

Molecular Formula: C₁₂H₁₅N₃O₆
Molecular Weight: 297.26

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 6
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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