2-(5-oxooxolan-2-yl)acetic acid

• ChemBase ID: 796147
• Molecular Formular: C6H8O4
• Molecular Mass: 144.12532
• Monoisotopic Mass: 144.04225874
• SMILES: C(C(=O)O)C1OC(=O)CC1
• Canonical SMILES: OC(=O)CC1CCC(=O)O1
• InChI: InChI=1S/C6H8O4/c7-5(8)3-4-1-2-6(9)10-4/h4H,1-3H2,(H,7,8)
• InChIKey: BWEICTHJUIJQPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-oxooxolan-2-yl)acetic acid
• IUPAC Traditional name: (5-oxooxolan-2-yl)acetic acid
• Synonyms: 2-(5-Oxotetrahydrofuran-2-yl)acetic acid

Database IDs

• CAS Number: 60551-20-4

CALCULATED PROPERTIES

• Acid pKa: 3.9427357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6402177
• LogD (pH = 7.4): -3.2666743
• Log P: -0.07568558
• Molar Refractivity: 30.7623 cm^3
• Polarizability: 12.508056 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%