1-(3-acetyl-2-hydroxy-5-methylphenyl)ethan-1-one

• ChemBase ID: 231169
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c1(c(c(C(=O)C)cc(c1)C)O)C(=O)C
• Canonical SMILES: Cc1cc(C(=O)C)c(c(c1)C(=O)C)O
• InChI: InChI=1S/C11H12O3/c1-6-4-9(7(2)12)11(14)10(5-6)8(3)13/h4-5,14H,1-3H3
• InChIKey: ZZKCEQUZROPKJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-acetyl-2-hydroxy-5-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-acetyl-2-hydroxy-5-methylphenyl)ethanone
• Synonyms: 1-(3-Acetyl-2-hydroxy-5-methyl-phenyl)-ethanone

Database IDs

• CAS Number: 55108-28-6
• MDL Number: MFCD00825771
• PubChem SID: 164287079
• PubChem CID: 2305049

CALCULATED PROPERTIES

• Acid pKa: 11.192076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.598396
• LogD (pH = 7.4): 2.5983274
• Log P: 2.598397
• Molar Refractivity: 53.8857 cm^3
• Polarizability: 20.17618 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 2.124

Product Information

• Purity: 95%