3,4-dihydro-2H-pyran-3-one

• ChemBase ID: 52883
• Molecular Formular: C5H6O2
• Molecular Mass: 98.09994
• Monoisotopic Mass: 98.03677943
• SMILES: C1C(=O)CC=CO1
• Canonical SMILES: O=C1COC=CC1
• InChI: InChI=1S/C5H6O2/c6-5-2-1-3-7-4-5/h1,3H,2,4H2
• InChIKey: MALOBWMOORWUQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-pyran-3-one
• IUPAC Traditional name: 2,4-dihydropyran-3-one
• Synonyms: Dihydropyran-3-one

Database IDs

• CAS Number: 28743-04-6
• MDL Number: MFCD00182426
• PubChem SID: 162057646
• PubChem CID: 11388294

CALCULATED PROPERTIES

• Acid pKa: 14.530075
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.17114027
• LogD (pH = 7.4): 0.17114024
• Log P: 0.17114027
• Molar Refractivity: 25.6366 cm^3
• Polarizability: 9.756357 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%