1-(4,5-dimethoxy-2-methylphenyl)ethan-1-one

• ChemBase ID: 85280
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: O=C(c1c(cc(c(c1)OC)OC)C)C
• Canonical SMILES: COc1cc(C(=O)C)c(cc1OC)C
• InChI: InChI=1S/C11H14O3/c1-7-5-10(13-3)11(14-4)6-9(7)8(2)12/h5-6H,1-4H3
• InChIKey: VJQQZPBPWOLATE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,5-dimethoxy-2-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4,5-dimethoxy-2-methylphenyl)ethanone
• Synonyms: 1-(4,5-Dimethoxy-2-methylphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD00156678
• PubChem SID: 162072396
• PubChem CID: 2795267

CALCULATED PROPERTIES

• Acid pKa: 16.234081
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7289722
• LogD (pH = 7.4): 1.7289722
• Log P: 1.7289722
• Molar Refractivity: 54.4284 cm^3
• Polarizability: 20.865871 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 1.843

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%