4-(2-methoxy-5-methylphenyl)-4-oxobutanoic acid

• ChemBase ID: 10987
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1(ccc(c(c1)C(=O)CCC(=O)O)OC)C
• Canonical SMILES: COc1ccc(cc1C(=O)CCC(=O)O)C
• InChI: InChI=1S/C12H14O4/c1-8-3-5-11(16-2)9(7-8)10(13)4-6-12(14)15/h3,5,7H,4,6H2,1-2H3,(H,14,15)
• InChIKey: DAVYMGMWMJJLHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxy-5-methylphenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(2-methoxy-5-methylphenyl)-4-oxobutanoic acid
• Synonyms: 4-(2-Methoxy-5-methylphenyl)-4-oxo-butyric acid; 4-(2-Methoxy-5-methyl-phenyl)-4-oxo-butyric acid

Database IDs

• CAS Number: 55007-22-2
• MDL Number: MFCD00235258
• PubChem SID: 160974294
• PubChem CID: 298912

CALCULATED PROPERTIES

• Acid pKa: 4.0195923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2208256
• LogD (pH = 7.4): -1.4362183
• Log P: 1.7115062
• Molar Refractivity: 58.8585 cm^3
• Polarizability: 22.572247 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.973

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%