1-(2-hydroxy-3,4-dimethylphenyl)ethan-1-one

• ChemBase ID: 269894
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1(c(c(c(cc1)C)C)O)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(c(c1O)C)C
• InChI: InChI=1S/C10H12O2/c1-6-4-5-9(8(3)11)10(12)7(6)2/h4-5,12H,1-3H3
• InChIKey: GJDBXQYWESNHSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-3,4-dimethylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-hydroxy-3,4-dimethylphenyl)ethanone
• Synonyms: 1-(2-hydroxy-3,4-dimethylphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD16301119
• PubChem SID: 164325804
• PubChem CID: 12418337

CALCULATED PROPERTIES

• Acid pKa: 10.607149
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9041674
• LogD (pH = 7.4): 2.9039032
• Log P: 2.9041708
• Molar Refractivity: 48.5241 cm^3
• Polarizability: 18.195522 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.813

Product Information

• Purity: 95%