ethyl 2-formyl-3-oxopropanoate

• ChemBase ID: 277949
• Molecular Formular: C6H8O4
• Molecular Mass: 144.12532
• Monoisotopic Mass: 144.04225874
• SMILES: C(=O)(C(C=O)C=O)OCC
• Canonical SMILES: CCOC(=O)C(C=O)C=O
• InChI: InChI=1S/C6H8O4/c1-2-10-6(9)5(3-7)4-8/h3-5H,2H2,1H3
• InChIKey: HMFLBGNCDZYITR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-formyl-3-oxopropanoate
• IUPAC Traditional name: ethyl 2-formyl-3-oxopropanoate
• Synonyms: ethyl 2-formyl-3-oxopropanoate

Database IDs

• CAS Number: 80370-42-9
• MDL Number: MFCD11112084
• PubChem SID: 164333859
• PubChem CID: 11029955

CALCULATED PROPERTIES

• Acid pKa: 1.9627936
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.4947255
• LogD (pH = 7.4): -2.5099602
• Log P: -0.4109689
• Molar Refractivity: 32.9464 cm^3
• Polarizability: 12.834708 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.551

Product Information

• Purity: 95%; 95+%