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

• ChemBase ID: 239003
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: C1(=O)C(Cc2c1cccc2)(C)C
• Canonical SMILES: O=C1c2ccccc2CC1(C)C
• InChI: InChI=1S/C11H12O/c1-11(2)7-8-5-3-4-6-9(8)10(11)12/h3-6H,7H2,1-2H3
• InChIKey: AFVDWGITABCILM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09701428
• PubChem SID: 164294913
• PubChem CID: 301202

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9355567
• LogD (pH = 7.4): 2.9355567
• Log P: 2.9355567
• Molar Refractivity: 48.8012 cm^3
• Polarizability: 18.86941 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 2.754

Product Information

• Purity: 95%