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

• ChemBase ID: 252295
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C1(=O)c2c(C(C1)C)c(ccc2O)C
• Canonical SMILES: CC1CC(=O)c2c1c(C)ccc2O
• InChI: InChI=1S/C11H12O2/c1-6-3-4-8(12)11-9(13)5-7(2)10(6)11/h3-4,7,12H,5H2,1-2H3
• InChIKey: DRHXUYFRRQUTNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 7-hydroxy-3,4-dimethyl-2,3-dihydroinden-1-one
• Synonyms: 7-hydroxy-3,4-dimethylindan-1-one

Database IDs

• MDL Number: MFCD08444266
• PubChem SID: 164308205
• PubChem CID: 11148035

CALCULATED PROPERTIES

• Acid pKa: 8.930329
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9832711
• LogD (pH = 7.4): 2.9708974
• Log P: 2.983431
• Molar Refractivity: 51.2964 cm^3
• Polarizability: 19.381405 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 3.068

Product Information

• Purity: 95%