1-(3-hydroxy-4,5-dimethoxyphenyl)ethan-1-one

• ChemBase ID: 245375
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1(c(cc(cc1OC)C(=O)C)O)OC
• Canonical SMILES: COc1cc(cc(c1OC)O)C(=O)C
• InChI: InChI=1S/C10H12O4/c1-6(11)7-4-8(12)10(14-3)9(5-7)13-2/h4-5,12H,1-3H3
• InChIKey: HACSOPAIMQVSTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxy-4,5-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-hydroxy-4,5-dimethoxyphenyl)ethanone
• Synonyms: 1-(3-hydroxy-4,5-dimethoxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD11052884
• PubChem SID: 164301285
• PubChem CID: 55265606

CALCULATED PROPERTIES

• Acid pKa: 9.403587
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9119317
• LogD (pH = 7.4): 0.9077318
• Log P: 0.91198546
• Molar Refractivity: 51.3681 cm^3
• Polarizability: 19.73983 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 0.901

Product Information

• Purity: 95%