1-(3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one

• ChemBase ID: 70513
• Molecular Formular: C18H26O
• Molecular Mass: 258.39844
• Monoisotopic Mass: 258.19836545
• SMILES: C(=O)(C)c1cc2c(cc1C)C(C(CC2(C)C)C)(C)C
• Canonical SMILES: CC1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C
• InChI: InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3
• InChIKey: DNRJTBAOUJJKDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one
• IUPAC Traditional name: tonalid
• Synonyms: 1-(5,6,7,8-Tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthalenyl)-ethanone; 5',6',7',8'-Tetrahydro-3',5',5',6',8',8'-hexamethyl-2'-acetonaphthone; AHMT (perfume); Extralide; Fixolide; NSC 19550; Tonalide; 1-(3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone; 1-(3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)ethanone

Database IDs

• CAS Number: 21145-77-7
• MDL Number: MFCD00437355
• PubChem SID: 162036228
• PubChem CID: 89440

CALCULATED PROPERTIES

• Acid pKa: 16.298954
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9577203
• LogD (pH = 7.4): 4.9577203
• Log P: 4.9577203
• Molar Refractivity: 81.5802 cm^3
• Polarizability: 31.551119 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White to Off-White Solid
• Melting Point: 50-55°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Toronto Research Chemicals - T539800

Used for non-alcoholic perfumes.

REFERENCES

• Vernin, G., et al.: Parfums, Cosmetiques, Aromes, 52, 51 (1983)
• Lin, Z., et al.: Acta Botanica Sinica, 28, 635 (1983)