Ethanone, 1-[3-amino-4-(1,1-dimethylethyl)-2,6-dimethyl-5-nitrophenyl]-

Synonyms: Amino musk ketone, "1-(3-amino-4-t-butyl-2,6-dimethyl-5-nitrophenyl)ethanone".

Source: Amino musk ketone is a metabolite of musks.

Identifiers:

IUPAC Name: 1-(3-amino-4-tert-butyl-2,6-dimethyl-5-nitrophenyl)ethanone
CAS Number: 255393-52-3
PubChem ID: 6426721
InChiKey: LJSWALFRJPDUQU-UHFFFAOYSA-N
Canonical SMILES: CC1=C(C(=C(C(=C1N)C(C)(C)C)[N+](=O)[O-])C)C(=O)C

Structural Properties:

Molecular Formula: C₁₄H₂₀N₂O₃
Molecular Weight: 264.32

Pharmacophore Features:

Number of bond donors: 1
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