1-(5-acetyl-2,4-dimethoxyphenyl)ethan-1-one

• ChemBase ID: 250145
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1(cc(c(cc1OC)OC)C(=O)C)C(=O)C
• Canonical SMILES: COc1cc(OC)c(cc1C(=O)C)C(=O)C
• InChI: InChI=1S/C12H14O4/c1-7(13)9-5-10(8(2)14)12(16-4)6-11(9)15-3/h5-6H,1-4H3
• InChIKey: NSPIPHLQGRBQKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-acetyl-2,4-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-acetyl-2,4-dimethoxyphenyl)ethanone
• Synonyms: 1-(5-acetyl-2,4-dimethoxyphenyl)ethanone

Database IDs

• CAS Number: 3098-67-7
• MDL Number: MFCD01926551
• PubChem SID: 164306055
• PubChem CID: 2758026

CALCULATED PROPERTIES

• Acid pKa: 15.348507
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7731983
• LogD (pH = 7.4): 0.7731983
• Log P: 0.7731983
• Molar Refractivity: 59.79 cm^3
• Polarizability: 22.85777 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.36

Product Information

• Purity: 95%