oxetane

• ChemBase ID: 128773
• Molecular Formular: C3H6O
• Molecular Mass: 58.07914
• Monoisotopic Mass: 58.04186481
• SMILES: C1CCO1
• Canonical SMILES: C1CCO1
• InChI: InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2
• InChIKey: AHHWIHXENZJRFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxetane
• IUPAC Traditional name: oxetane
• Synonyms: 1,3-propylene oxide; 1,3-epoxypropane; oxacyclobutane; trimethylene oxide; Oxetane; Oxetane; Trimethylene oxide; 三甲撑氧; 氧杂环丁烷; 三甲撑氧

Database IDs

• CAS Number: 503-30-0
• EC Number: 207-964-3
• MDL Number: MFCD00005167
• Beilstein Number: 102382
• Merck Index: 149715
• PubChem SID: 162223077; 24900463; 24889668
• PubChem CID: 10423
• Unique Ingredient Identifier: I279Q16FU6
• Wikipedia Title: Oxetane

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.01298423
• LogD (pH = 7.4): 0.012984231
• Log P: 0.012984231
• Molar Refractivity: 15.9089 cm^3
• Polarizability: 6.223392 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -97°C
• Boiling Point: 49–50 °C; 49-50°C; 50 °C(lit.)
• Flash Point: -19.0 °F (NTP, 1992); -20 °C; -28°C(-18°F); -4 °F
• Density: 0.891; 0.893 g/mL at 25 °C(lit.); 0.8930 g/cm^3
• Refractive Index: 1.3930; n20/D 1.388-1.396; n20/D 1.392; n20/D 1.392(lit.)
• Vapor Pressure: 5.09 psi ( 20 °C)

Safety Information

• RTECS: RQ6825000
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20/21/22
• Safety Statements: 9-16-26-29
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H332
• GHS Precautionary statements: P210-P241-P303+P361+P353-P302+P352-P403+P235-P501A; P210-P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C3H6O

DETAILS

Sigma Aldrich - T76201

Packaging
5, 10 g in glass bottle

REFERENCES

• 3-Carbon fragment, useful for the synthesis of 3-substituted propanols by reaction with Grignards: J. Am. Chem. Soc., 73, 124 (1951), or organolithiums in the presence of CuBr: Tetrahedron Lett., 1095 (1976).
• Reaction with K metal: 18-crown-6 complex provides a one pot metallation reaction yielding a comparatively stable product for use in further metallation reactions: J. Chem. Soc., Chem. Commun., 1513 (1991).