3,4-dimethyl-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 245379
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: C1(=O)c2c(C(C1)C)c(ccc2)C
• Canonical SMILES: CC1CC(=O)c2c1c(C)ccc2
• InChI: InChI=1S/C11H12O/c1-7-4-3-5-9-10(12)6-8(2)11(7)9/h3-5,8H,6H2,1-2H3
• InChIKey: VQXQBKMPSGEDSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 3,4-dimethyl-2,3-dihydroinden-1-one
• Synonyms: 3,4-dimethyl-2,3-dihydro-1H-inden-1-one

Database IDs

• MDL Number: MFCD08062391
• PubChem SID: 164301289
• PubChem CID: 12540161

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.6369965
• Log P: 2.6369965
• Molar Refractivity: 49.3155 cm^3
• Polarizability: 18.790052 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 16.8473
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6369965

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.734

Product Information

• Purity: 95%