methyl 4-hydroxyoxolane-3-carboxylate

• ChemBase ID: 796053
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: O1CC(C(C1)O)C(=O)OC
• Canonical SMILES: COC(=O)C1COCC1O
• InChI: InChI=1S/C6H10O4/c1-9-6(8)4-2-10-3-5(4)7/h4-5,7H,2-3H2,1H3
• InChIKey: WFUUSDPGRNCFGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxyoxolane-3-carboxylate
• IUPAC Traditional name: methyl 4-hydroxyoxolane-3-carboxylate
• Synonyms: methyl 4-hydroxytetrahydrofuran-3-carboxylate

Database IDs

• CAS Number: 89599-39-3

CALCULATED PROPERTIES

• Acid pKa: 13.8412285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8641032
• LogD (pH = 7.4): -0.8641034
• Log P: -0.8641032
• Molar Refractivity: 32.616 cm^3
• Polarizability: 13.266413 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%