1-(2-methoxy-4-methylphenyl)ethan-1-one

• ChemBase ID: 252118
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1(c(cc(cc1)C)OC)C(=O)C
• Canonical SMILES: COc1cc(C)ccc1C(=O)C
• InChI: InChI=1S/C10H12O2/c1-7-4-5-9(8(2)11)10(6-7)12-3/h4-6H,1-3H3
• InChIKey: WZHJIIIJSONKDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxy-4-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-methoxy-4-methylphenyl)ethanone
• Synonyms: 1-(2-methoxy-4-methylphenyl)ethanone

Database IDs

• CAS Number: 35633-35-3
• MDL Number: MFCD08239634
• PubChem SID: 164308028
• PubChem CID: 9167405

CALCULATED PROPERTIES

• Acid pKa: 15.777778
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8866434
• LogD (pH = 7.4): 1.8866434
• Log P: 1.8866434
• Molar Refractivity: 47.9652 cm^3
• Polarizability: 18.344177 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): 2.3

Product Information

• Purity: 95%