4-(3,4-dimethylphenyl)-4-oxobutanoic acid

• ChemBase ID: 17641
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c1(cc(c(cc1)C)C)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H14O3/c1-8-3-4-10(7-9(8)2)11(13)5-6-12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)
• InChIKey: UXIHUHNPOHTZAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethylphenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(3,4-dimethylphenyl)-4-oxobutanoic acid
• Synonyms: 4-(3,4-Dimethyl-phenyl)-4-oxo-butyric acid; 4-(3,4-dimethylphenyl)-4-oxobutanoic acid

Database IDs

• CAS Number: 51036-98-7
• MDL Number: MFCD01320027
• PubChem SID: 160980948
• PubChem CID: 316972

CALCULATED PROPERTIES

• Acid pKa: 4.3779616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2306453
• LogD (pH = 7.4): -0.52229446
• Log P: 2.3825989
• Molar Refractivity: 57.4365 cm^3
• Polarizability: 21.792315 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.203

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%