oxetan-3-one

• ChemBase ID: 52742
• Molecular Formular: C3H4O2
• Molecular Mass: 72.06266
• Monoisotopic Mass: 72.02112937
• SMILES: C1C(=O)CO1
• Canonical SMILES: O=C1COC1
• InChI: InChI=1S/C3H4O2/c4-3-1-5-2-3/h1-2H2
• InChIKey: ROADCYAOHVSOLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxetan-3-one
• IUPAC Traditional name: 3-oxetanone
• Synonyms: Oxetan-3-one; 1,3-epoxy-2-propanone; 1,3-epoxypropanone; 1,3-epoxy-2-propan-2-one; 3-Oxetanone; 3-Oxetanone

Database IDs

• CAS Number: 6704-31-0
• MDL Number: MFCD09263255
• PubChem SID: 162057505
• PubChem CID: 15024254
• Chemspider ID: 11457528
• Wikipedia Title: 3-Oxetanone

CALCULATED PROPERTIES

• Acid pKa: 19.482985
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.36651272
• LogD (pH = 7.4): -0.36651272
• Log P: -0.36651272
• Molar Refractivity: 16.0891 cm^3
• Polarizability: 6.368135 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless liquid
• Melting Point: -5 - -3°C
• Boiling Point: 140 °C; 140°C
• Flash Point: 26 °C; 26°C(79°F); 53 °C; 78.8 °F
• Density: 1.124; 1.124 g/mL at 25 °C; 1.231 g/cm^3
• Refractive Index: 1.426; n20/D 1.426
• Hydrophobicity(logP): -0.903

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-22-37/38-41-43
• Safety Statements: 16-26-36/37/39; 23-24-26-37/39-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H317-H318-H335; H301-H315-H317-H335-H318-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: 95%; 97%; 98%; min 97.5%
• Empirical Formula (Hill Notation): C3H4O2

DETAILS

Sigma Aldrich - 731536

General description
Product may polymerize over time during storage.
Packaging
2, 10 g in glass bottle
500 mg in glass bottle