methyl 4-(4-methylphenyl)-2,4-dioxobutanoate

• ChemBase ID: 113706
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: C(=O)(CC(=O)c1ccc(cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C12H12O4/c1-8-3-5-9(6-4-8)10(13)7-11(14)12(15)16-2/h3-6H,7H2,1-2H3
• InChIKey: AINBBVVRYVUFOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-methylphenyl)-2,4-dioxobutanoate
• IUPAC Traditional name: methyl 4-(4-methylphenyl)-2,4-dioxobutanoate
• Synonyms: methyl 4-(4-methylphenyl)-2,4-dioxobutanoate; 2,4-Dioxo-4-p-tolyl-butyric acid methyl ester

Database IDs

• CAS Number: 39757-29-4
• MDL Number: MFCD00220250
• PubChem SID: 162098966
• PubChem CID: 308119

CALCULATED PROPERTIES

• Acid pKa: 9.299385
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6049213
• LogD (pH = 7.4): 2.5995529
• Log P: 2.6049902
• Molar Refractivity: 57.9612 cm^3
• Polarizability: 22.220087 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Partition Coefficient: 1.343
• Hydrophobicity(logP): 1.797

Product Information

• Purity: 95%; 95+%