Musk tibetene

Synonyms: Musk tibetene, "Musk tibetine", "Tibetene musk", "1-tert-Butyl-3,4,5-trimethyl-2,6-dinitrobenzene", "4,6-dinitro-5-tert-buylhemimellitene", "5-t-Butyl-4,6-dinitro-1,2,3-trimethylbenzene", "5-tert-Butyl-1,2,3-trimethyl-4,6-dinitrobenzene".

Source: Musk tibetene is a synthetic musk used as additive in personal care and household products.

Identifiers:

IUPAC Name: 1-tert-butyl-3,4,5-trimethyl-2,6-dinitrobenzene
CAS Number: 145-39-1
PubChem ID: 67350
InChiKey: MINYPECWDZURGR-UHFFFAOYSA-N
Canonical SMILES: CC1=C(C(=C(C(=C1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C

Structural Properties:

Molecular Formula: C₁₃H₁₈N₂O₄
Molecular Weight: 266.29

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 4
Number of atoms different from hydrogen: 19

Downloads

2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

Search Similar molecules

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.

External Links

PubChem

PubMed (general search)

PubMed (search as emerging contaminant)

2D-structure

3D-structure