versalide
Synonyms: versalide, "acetylethyltetramethyltetralin", "1-(3-ethyl-5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-ethanone", "7-acetyl-6-ethyl-1,1,4,4-tetramethyltetralin", "6-acetyl-1,1,4,4-tetramethyl-7-ethyl-1,2,3,4-tetralin", "7-acetyl-6-ethyl-1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene", "7-acetyl-6-ethyl-1,2,3,4-tetrahydro-1,1,4,4-tetramethylnaphthalene"
Source: versalide is a synthetic polycyclic musk.
Identifiers:
IUPAC Name: 1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone
CAS Number: 88-29-9
PubChem ID: 6930
InChiKey: KSEZPRJUTHMFGZ-UHFFFAOYSA-N
Canonical SMILES: CCC1=CC2=C(C=C1C(=O)C)C(CCC2(C)C)(C)C
Structural Properties:
Molecular Formula: C18H26O
Molecular Weight: 258.4
Pharmacophore Features:
Number of bond donors: 0
Number of bond acceptors: 1
Number of atoms different from hydrogen: 19
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2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)
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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.
External Links
2D-structure
3D-structure
