4H-pyran-4-one

• ChemBase ID: 125458
• Molecular Formular: C5H4O2
• Molecular Mass: 96.08406
• Monoisotopic Mass: 96.02112937
• SMILES: O=c1ccocc1
• Canonical SMILES: O=c1ccocc1
• InChI: InChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H
• InChIKey: CVQUWLDCFXOXEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H-pyran-4-one
• IUPAC Traditional name: pyran-4-one
• Synonyms: γ-Pyrone; 4-Pyranone; 4-Pyrone; 4H-Pyran-4-one; γ-吡喃酮; 4H-吡喃-4-酮

Database IDs

• CAS Number: 108-97-4
• EC Number: 203-634-8
• MDL Number: MFCD00006576
• Beilstein Number: 105293
• PubChem SID: 24850623; 162219808
• PubChem CID: 7968
• CHEBI ID: 37966
• Chemspider ID: 7680
• Wikipedia Title: 4-Pyrone

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.59117955
• LogD (pH = 7.4): 0.59117955
• Log P: 0.59117955
• Molar Refractivity: 25.9355 cm^3
• Polarizability: 9.508288 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-34 °C; 32-34 °C(lit.); 32–34 °C, 305-307 K
• Boiling Point: 210-215 °C(lit.); 210–215 °C, 483-488 K
• Flash Point: 101 °C; 101 °C; 213.8 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%; ≥98.0% (GC)
• Grade: purum
• Empirical Formula (Hill Notation): C5H4O2

DETAILS

Sigma Aldrich - 177229

Packaging
1, 5 g in glass bottle