3-hydroxy-2H-pyran-2-one

• ChemBase ID: 294836
• Molecular Formular: C5H4O3
• Molecular Mass: 112.08346
• Monoisotopic Mass: 112.01604399
• SMILES: O=c1c(O)ccco1
• Canonical SMILES: O=c1occcc1O
• InChI: InChI=1S/C5H4O3/c6-4-2-1-3-8-5(4)7/h1-3,6H
• InChIKey: LIPRKYKMVQPYPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2H-pyran-2-one
• IUPAC Traditional name: 2H-pyran-2-one, 3-hydroxy-
• Synonyms: 3-Hydroxy-2H-pyran-2-one

Database IDs

• CAS Number: 496-64-0
• PubChem SID: 180680367
• PubChem CID: 68130

CALCULATED PROPERTIES

• Acid pKa: 10.361929
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49919218
• LogD (pH = 7.4): 0.49872446
• Log P: 0.49919817
• Molar Refractivity: 28.0629 cm^3
• Polarizability: 10.184214 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%