1-[1,1,2,6-tetramethyl-3-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]ethan-1-one

• ChemBase ID: 178793
• Molecular Formular: C18H26O
• Molecular Mass: 258.39844
• Monoisotopic Mass: 258.19836545
• SMILES: c1(c(cc2c(c1)C(C(C2C(C)C)C)(C)C)C(=O)C)C
• Canonical SMILES: CC(C1c2cc(C(=O)C)c(cc2C(C1C)(C)C)C)C
• InChI: InChI=1S/C18H26O/c1-10(2)17-12(4)18(6,7)16-8-11(3)14(13(5)19)9-15(16)17/h8-10,12,17H,1-7H3
• InChIKey: IMRYETFJNLKUHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1,1,2,6-tetramethyl-3-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]ethan-1-one
• IUPAC Traditional name: traseolide
• Synonyms: 5-Acetyl-1,1,2,6-tetramethyl-3-isopropylindan; ATH; Traesolide; 1-[2,3-Dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl]ethanone; 5-Acetyl-1,1,2,6-tetramethyl-3-isopropyl-2,3-dihydroindene

Database IDs

• CAS Number: 68140-48-7
• PubChem SID: 164234703
• PubChem CID: 91696

CALCULATED PROPERTIES

• Acid pKa: 16.299883
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9446926
• LogD (pH = 7.4): 4.9446926
• Log P: 4.9446926
• Molar Refractivity: 81.6537 cm^3
• Polarizability: 31.551373 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T704500

A component of Musk fragrances.

REFERENCES

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