ADBI

Synonyms: celestolide, "4-acetyl-6-tert-butyl-1,1-dimethylindan", "4-acetyl-6-butyl-1,1-dimethylindane", "4-acetyl-6-tert-butyl-1,1-dimethylindane", "4-acetyl-6-tert-butyl-1,1-dimethyl indan", "6-tert-butyl-1,1-dimethyl-4-indanyl methyl ketone"

Source: ADBI is a polycyclic musk commonly used as a fragrance ingredient in a wide variety of personal care and other everyday products, including cosmetics, cleaning agents, detergents, air fresheners, and perfumes.

Identifiers:

IUPAC Name: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone
CAS Number: 13171-00-1
PubChem ID: 61585
InChiKey: IKTHMQYJOWTSJO-UHFFFAOYSA-N
Canonical SMILES: CC(=O)C1=CC(=CC2=C1CCC2(C)C)C(C)(C)C

Structural Properties:

Molecular Formula: C₁₇H₂₄O
Molecular Weight: 244.37

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 1
Number of atoms different from hydrogen: 18

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