3-hydroxyoxan-2-one

• ChemBase ID: 290181
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: O=C1C(O)CCCO1
• Canonical SMILES: O=C1OCCCC1O
• InChI: InChI=1S/C5H8O3/c6-4-2-1-3-8-5(4)7/h4,6H,1-3H2
• InChIKey: FHSAZOGISLHXPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxyoxan-2-one
• IUPAC Traditional name: 3-hydroxyoxan-2-one
• Synonyms: 3-Hydroxytetrahydro-2H-pyran-2-one

Database IDs

• CAS Number: 5058/1/5; 5058-01-5
• PubChem SID: 180675712
• PubChem CID: 98452

CALCULATED PROPERTIES

• Acid pKa: 12.702919
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27694598
• LogD (pH = 7.4): -0.27694812
• Log P: -0.27694595
• Molar Refractivity: 26.4013 cm^3
• Polarizability: 10.689573 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%; 97%