ethyl 4-oxooxolane-3-carboxylate

• ChemBase ID: 180373
• Molecular Formular: C7H10O4
• Molecular Mass: 158.1519
• Monoisotopic Mass: 158.0579088
• SMILES: O1CC(C(=O)C1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1COCC1=O
• InChI: InChI=1S/C7H10O4/c1-2-11-7(9)5-3-10-4-6(5)8/h5H,2-4H2,1H3
• InChIKey: BNXOKRMYIMMSKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxooxolane-3-carboxylate
• IUPAC Traditional name: ethyl 4-oxooxolane-3-carboxylate
• Synonyms: Ethyl 4-oxo-tetrahydrofuran-3-carboxylate; 3-Furancarboxylic acid, tetrahydro-4-oxo-, ethyl ester

Database IDs

• CAS Number: 89898-51-1
• PubChem SID: 164236283
• PubChem CID: 21836437

CALCULATED PROPERTIES

• Molar Refractivity: 36.5979 cm^3
• Polarizability: 14.54669 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.865844
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.10769646
• LogD (pH = 7.4): 0.093474366
• Log P: 0.10788091

PROPERTIES

Product Information

• Purity: 98%