4-methoxy-2-methylidene-4-oxobutanoic acid

• ChemBase ID: 75131
• Molecular Formular: C6H8O4
• Molecular Mass: 144.12532
• Monoisotopic Mass: 144.04225874
• SMILES: O(C(=O)CC(=C)C(=O)O)C
• Canonical SMILES: COC(=O)CC(=C)C(=O)O
• InChI: InChI=1S/C6H8O4/c1-4(6(8)9)3-5(7)10-2/h1,3H2,2H3,(H,8,9)
• InChIKey: OIYTYGOUZOARSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-methylidene-4-oxobutanoic acid
• IUPAC Traditional name: 4-methoxy-2-methylidene-4-oxobutanoic acid
• Synonyms: 4-Methoxy-2-methylidene-4-oxobutanoic acid; mono-Methyl 2-methylenesuccinate; mono-Methyl itaconate; 4-Methoxy-2-methylene-4-oxobutanoic acid; 4-methoxy-2-methylidene-4-oxobutanoic acid

Database IDs

• CAS Number: 7338-27-4
• MDL Number: MFCD00021713
• PubChem SID: 162040049
• PubChem CID: 81791

CALCULATED PROPERTIES

• Acid pKa: 4.188682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.130684
• LogD (pH = 7.4): -2.8424067
• Log P: 0.19871874
• Molar Refractivity: 32.684 cm^3
• Polarizability: 12.94673 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 0.144

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%