methyl 2-formyl-3-oxopropanoate

• ChemBase ID: 798068
• Molecular Formular: C5H6O4
• Molecular Mass: 130.09874
• Monoisotopic Mass: 130.02660867
• SMILES: C(=O)(C(C=O)C=O)OC
• Canonical SMILES: COC(=O)C(C=O)C=O
• InChI: InChI=1S/C5H6O4/c1-9-5(8)4(2-6)3-7/h2-4H,1H3
• InChIKey: RTFMHSWZEMCDIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-formyl-3-oxopropanoate
• IUPAC Traditional name: methyl 2-formyl-3-oxopropanoate
• Synonyms: Methyl 2-formyl-3-oxo-propionate

Database IDs

• CAS Number: 50427-65-1

CALCULATED PROPERTIES

• Acid pKa: 2.3159995
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.6135273
• LogD (pH = 7.4): -2.6333733
• Log P: -0.76777685
• Molar Refractivity: 28.1978 cm^3
• Polarizability: 11.03092 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%