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

• ChemBase ID: 248154
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: c12C(=O)C(Cc1ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)C(=O)C(C2)C
• InChI: InChI=1S/C11H12O/c1-7-3-4-9-6-8(2)11(12)10(9)5-7/h3-5,8H,6H2,1-2H3
• InChIKey: MFCLOAFNUWAGGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16301022
• PubChem SID: 164304064
• PubChem CID: 11593477

CALCULATED PROPERTIES

• Acid pKa: 16.856209
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8929636
• LogD (pH = 7.4): 2.8929636
• Log P: 2.8929636
• Molar Refractivity: 49.3414 cm^3
• Polarizability: 18.79009 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.734

Product Information

• Purity: 95%