2H-pyran-2-one

• ChemBase ID: 125292
• Molecular Formular: C5H4O2
• Molecular Mass: 96.08406
• Monoisotopic Mass: 96.02112937
• SMILES: O=c1occcc1
• Canonical SMILES: O=c1cccco1
• InChI: InChI=1S/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H
• InChIKey: ZPSJGADGUYYRKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-pyran-2-one
• IUPAC Traditional name: α-pyrone
• Synonyms: α-Pyrone; 2-Pyranone; 2H-Pyran-2-one; 2-Pyrone; 2H-Pyran-2-one; α-吡喃酮; 2H-吡喃-2-酮

Database IDs

• CAS Number: 504-31-4
• EC Number: 207-990-5
• MDL Number: MFCD00006639
• Beilstein Number: 1511
• PubChem SID: 162219642; 24888095; 24869900
• PubChem CID: 68154
• CHEBI ID: 37965
• Chemspider ID: 61462
• Wikipedia Title: 2-Pyrone

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7460225
• LogD (pH = 7.4): 0.7460225
• Log P: 0.7460225
• Molar Refractivity: 26.0955 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

• Boiling Point: 102-103 °C/20 mmHg(lit.); 102–103 °C at 20 mmHg
• Flash Point: 201.2 °F; 94 °C
• Density: 1.197 g/mL; 1.197 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.53(lit.); n20/D 1.530

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (GC); 90%
• Grade: technical
• Empirical Formula (Hill Notation): C5H4O2

DETAILS

Sigma Aldrich - 463159

Other Notes
Store at 2-8°C
Packaging
1 g in glass bottle

Sigma Aldrich - 83193

Other Notes
Diene, M. Nakagawa, M. Tonozuka, M. Obi, M. Kiuchi, T. Hino1