5,6-dihydro-2H-pyran-2-one

• ChemBase ID: 149191
• Molecular Formular: C5H6O2
• Molecular Mass: 98.09994
• Monoisotopic Mass: 98.03677943
• SMILES: C1COC(=O)C=C1
• Canonical SMILES: O=C1OCCC=C1
• InChI: InChI=1S/C5H6O2/c6-5-3-1-2-4-7-5/h1,3H,2,4H2
• InChIKey: QBDAFARLDLCWAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydro-2H-pyran-2-one
• IUPAC Traditional name: 5,6-dihydropyran-2-one
• Synonyms: 5,6-Dihydro-2H-pyran-2-one; 5,6-Dihydro-2H-pyran-2-one; 5,6-二氢-2H-吡喃-2-酮

Database IDs

• CAS Number: 3393-45-1
• EC Number: 000-000-0
• MDL Number: MFCD00010439
• Beilstein Number: 1610
• PubChem SID: 24863246; 162243359; 24855858
• PubChem CID: 520660

CALCULATED PROPERTIES

• Acid pKa: 17.137259
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8252768
• LogD (pH = 7.4): 0.8252768
• Log P: 0.8252768
• Molar Refractivity: 26.0024 cm^3
• Polarizability: 9.756357 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103 °C/10 mmHg(lit.); 103°C/10mm
• Flash Point: 114.8 °F; 46 °C; 46°C(114°F)
• Density: 1.139; 1.139 g/mL at 25 °C(lit.)
• Refractive Index: 1.4830; n20/D 1.483; n20/D 1.483(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• UN Number: 1224; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 23-24/25
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (GC); 90%; 95%; 97%
• Grade: technical; technical grade
• Empirical Formula (Hill Notation): C5H6O2

DETAILS

Sigma Aldrich - 262102

Packaging
1, 10 g in glass bottle