5,6-dimethyl-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 291932
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: Cc1c(C)cc2C(=O)CCc2c1
• Canonical SMILES: O=C1CCc2c1cc(C)c(c2)C
• InChI: InChI=1S/C11H12O/c1-7-5-9-3-4-11(12)10(9)6-8(7)2/h5-6H,3-4H2,1-2H3
• InChIKey: ZAZMJPVXTZEDDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5,6-dimethyl-2,3-dihydroinden-1-one
• Synonyms: 5,6-Dimethyl-2,3-dihydro-1H-inden-1-one

Database IDs

• CAS Number: 16440-97-4
• MDL Number: MFCD00666126
• PubChem SID: 180677463
• PubChem CID: 27878

CALCULATED PROPERTIES

• Acid pKa: 16.500498
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8633988
• LogD (pH = 7.4): 2.8633988
• Log P: 2.8633988
• Molar Refractivity: 49.8081 cm^3
• Polarizability: 18.710793 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%