methyl 2-oxooxolane-3-carboxylate

• ChemBase ID: 65926
• Molecular Formular: C6H8O4
• Molecular Mass: 144.12532
• Monoisotopic Mass: 144.04225874
• SMILES: C1CC(C(=O)O1)C(=O)OC
• Canonical SMILES: COC(=O)C1CCOC1=O
• InChI: InChI=1S/C6H8O4/c1-9-5(7)4-2-3-10-6(4)8/h4H,2-3H2,1H3
• InChIKey: KBFOCDFPJBIMBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxooxolane-3-carboxylate
• IUPAC Traditional name: methyl 2-oxooxolane-3-carboxylate
• Synonyms: Methyl 2-oxotetrahydrofuran-3-carboxylate

Database IDs

• CAS Number: 19406-00-9
• MDL Number: MFCD10569624
• PubChem SID: 162031665
• PubChem CID: 315161

CALCULATED PROPERTIES

• Acid pKa: 13.165773
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.03012423
• LogD (pH = 7.4): 0.0301235
• Log P: 0.03012424
• Molar Refractivity: 31.3689 cm^3
• Polarizability: 12.73627 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%