1-(2,3,8,8-tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethan-1-one

• ChemBase ID: 119108
• Molecular Formular: C16H26O
• Molecular Mass: 234.37704
• Monoisotopic Mass: 234.19836545
• SMILES: C12=C(CC(C(C1)(C(=O)C)C)C)CCCC2(C)C
• Canonical SMILES: CC(=O)C1(C)CC2=C(CC1C)CCCC2(C)C
• InChI: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3
• InChIKey: FVUGZKDGWGKCFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,8,8-tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone
• Synonyms: 1-(2,3,8,8-tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone; 1-(1,2,3,4,5,6,7,8-Octahydro-2,3,8,8-tetramethyl-2-naphthalenyl)ethanone; 7-Acetyl-1,2,3,4,5,6,7,8-octahydro-1,1,6,7-tetramethylnaphthalene; Ambralux; Isocyclemone E; OTNE; Orbitone; Iso E Super

Database IDs

• CAS Number: 54464-57-2
• PubChem SID: 162107312
• PubChem CID: 108242

CALCULATED PROPERTIES

• Acid pKa: 19.261126
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2000937
• LogD (pH = 7.4): 4.2000937
• Log P: 4.2000937
• Molar Refractivity: 72.5507 cm^3
• Polarizability: 28.596806 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Clear Yellow Liquid

Safety Information

• Storage Condition: Refrigerator

Product Information

• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Toronto Research Chemicals - I815500

Synthetic woody odorant. Used as scent in perfumes, laundry products and cosmetics.

REFERENCES

• Gras, M., et al.: Perfum. Flavor., 17, 2 (1992)
• Frosch, P.J., et al.: Contact Dermatitis, 33, 333 (1992)