methyl 4-oxooxolane-3-carboxylate

• ChemBase ID: 796052
• Molecular Formular: C6H8O4
• Molecular Mass: 144.12532
• Monoisotopic Mass: 144.04225874
• SMILES: O1CC(C(=O)C1)C(=O)OC
• Canonical SMILES: COC(=O)C1COCC1=O
• InChI: InChI=1S/C6H8O4/c1-9-6(8)4-2-10-3-5(4)7/h4H,2-3H2,1H3
• InChIKey: FCUDJBUBWCJOLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxooxolane-3-carboxylate
• IUPAC Traditional name: methyl 4-oxooxolane-3-carboxylate
• Synonyms: methyl 4-oxotetrahydrofuran-3-carboxylate

Database IDs

• CAS Number: 57595-23-0

CALCULATED PROPERTIES

• Acid pKa: 9.219655
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.24900873
• LogD (pH = 7.4): -0.25536665
• Log P: -0.24892704
• Molar Refractivity: 31.8493 cm^3
• Polarizability: 12.73627 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%