3,3,6-trimethyl-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 796234
• Molecular Formular: C12H14O
• Molecular Mass: 174.23896
• Monoisotopic Mass: 174.10446507
• SMILES: C1C(=O)c2cc(ccc2C1(C)C)C
• Canonical SMILES: Cc1ccc2c(c1)C(=O)CC2(C)C
• InChI: InChI=1S/C12H14O/c1-8-4-5-10-9(6-8)11(13)7-12(10,2)3/h4-6H,7H2,1-3H3
• InChIKey: BBBFALQBOTUYTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,6-trimethyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 3,3,6-trimethyl-2H-inden-1-one
• Synonyms: 3,3,6-trimethyl-2,3-dihydro-1H-inden-1-one; 1H-Inden-1-one, 2,3-dihydro-3,3,6-trimethyl-

Database IDs

• CAS Number: 54484-71-8

CALCULATED PROPERTIES

• Acid pKa: 17.367693
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9370437
• LogD (pH = 7.4): 2.9370437
• Log P: 2.9370437
• Molar Refractivity: 53.7906 cm^3
• Polarizability: 20.635227 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%