1-(2,4-dimethoxyphenyl)-2-hydroxyethan-1-one

• ChemBase ID: 264654
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1(c(cc(cc1)OC)OC)C(=O)CO
• Canonical SMILES: OCC(=O)c1ccc(cc1OC)OC
• InChI: InChI=1S/C10H12O4/c1-13-7-3-4-8(9(12)6-11)10(5-7)14-2/h3-5,11H,6H2,1-2H3
• InChIKey: QPRUDOBPHMUVDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethoxyphenyl)-2-hydroxyethan-1-one
• IUPAC Traditional name: 1-(2,4-dimethoxyphenyl)-2-hydroxyethanone
• Synonyms: 1-(2,4-dimethoxyphenyl)-2-hydroxyethan-1-one

Database IDs

• MDL Number: MFCD08442785
• PubChem SID: 164320564
• PubChem CID: 22036269

CALCULATED PROPERTIES

• Acid pKa: 13.75046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39830276
• LogD (pH = 7.4): 0.39830256
• Log P: 0.39830276
• Molar Refractivity: 51.0894 cm^3
• Polarizability: 19.751463 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.988

Product Information

• Purity: 95%