1-(1,1,2,3,3,6-hexamethyl-2,3-dihydro-1H-inden-5-yl)ethan-1-one

• ChemBase ID: 65978
• Molecular Formular: C17H24O
• Molecular Mass: 244.37186
• Monoisotopic Mass: 244.18271539
• SMILES: c12c(C(C(C1(C)C)C)(C)C)cc(c(c2)C(=O)C)C
• Canonical SMILES: CC1C(C)(C)c2c(C1(C)C)cc(c(c2)C)C(=O)C
• InChI: InChI=1S/C17H24O/c1-10-8-14-15(9-13(10)11(2)18)17(6,7)12(3)16(14,4)5/h8-9,12H,1-7H3
• InChIKey: VDBHOHJWUDKDRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1,2,3,3,6-hexamethyl-2,3-dihydro-1H-inden-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(1,1,2,3,3,6-hexamethyl-2H-inden-5-yl)ethanone
• Synonyms: 1-(1,1,2,3,3,6-Hexamethyl-2,3-dihydro-1H-inden-5-yl)ethan-1-one; 1-(1,1,2,3,3,6-hexamethyl-2,3-dihydro-1H-inden-5-yl)ethanone; 1-(2,3-Dihydro-1,1,2,3,3,6-hexamethyl-1H-inden-5-yl)ethanone; 1,1,2,3,3,6-Hexamethyl-5-indanyl methyl Ketone; 6-Acetyl-1,1,2,3,3,5-hexamethylindan; 6-Acetyl-1,1,2,3,3,5-hexamethylindane; AHDI; AHMI; Musk phantolid; NSC 16827; Phantolid; Phantolide

Database IDs

• CAS Number: 15323-35-0
• MDL Number: MFCD00451399
• PubChem SID: 162031717
• PubChem CID: 47167

CALCULATED PROPERTIES

• Acid pKa: 16.29641
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5131516
• LogD (pH = 7.4): 4.5131516
• Log P: 4.5131516
• Molar Refractivity: 76.9792 cm^3
• Polarizability: 29.704546 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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

DETAILS

Toronto Research Chemicals - P294650

A component of Musk fragrances.

REFERENCES

• Api, A., et al.: Toxicol. Lett., 111, 143 (1999)
• Fromme, H., et al.: Water Res., 35, 121 (1999)