1,1,2,3,3-pentamethyl-2,3,4,5,6,7-hexahydro-1H-inden-4-one

• ChemBase ID: 163846
• Molecular Formular: C14H22O
• Molecular Mass: 206.32388
• Monoisotopic Mass: 206.16706532
• SMILES: C1CC(=O)C2=C(C1)C(C(C2(C)C)C)(C)C
• Canonical SMILES: O=C1CCCC2=C1C(C)(C)C(C2(C)C)C
• InChI: InChI=1S/C14H22O/c1-9-13(2,3)10-7-6-8-11(15)12(10)14(9,4)5/h9H,6-8H2,1-5H3
• InChIKey: MIZGSAALSYARKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,3,3-pentamethyl-2,3,4,5,6,7-hexahydro-1H-inden-4-one
• IUPAC Traditional name: 1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one
• Synonyms: 1,2,3,5,6,7-Hexahydro-1,1,2,3,3-pentamethyl-4H-inden-4-one; 6,7-Dihydro-1,1,2,3,3-pentamethyl-4(5H)-indanone; (±)-Cashmeran; DPMI; Cashmeran

Database IDs

• CAS Number: 33704-61-9
• PubChem SID: 162257981
• PubChem CID: 92292

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5669239
• LogD (pH = 7.4): 3.5669239
• Log P: 3.5669239
• Molar Refractivity: 63.3746 cm^3
• Polarizability: 24.905128 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Low Melting Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C184750

A synthetic musk fragrance compound (polycyclic musk) used in personal care products, and can be found in the environment and the human body.

REFERENCES

• Mori, T. et al.: Env. Sci., 14, 195 (2007)
• Int. J. Hygiene Env. Health, 123, 124 (2007)
• Yamauchi, R. et al.: Aquatic Toxic., 90, 261 (2007)