2-ethenyloxirane

• ChemBase ID: 88400
• Molecular Formular: C4H6O
• Molecular Mass: 70.08984
• Monoisotopic Mass: 70.04186481
• SMILES: O1CC1C=C
• Canonical SMILES: C=CC1CO1
• InChI: InChI=1S/C4H6O/c1-2-4-3-5-4/h2,4H,1,3H2
• InChIKey: GXBYFVGCMPJVJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethenyloxirane
• IUPAC Traditional name: oxirane, ethenyl-
• Synonyms: 2-Vinyloxirane; (Oxiran-2-yl)ethylene; 2-Ethenyloxirane; 2-Vinyloxirane; 2-Vinyloxirane; 3,4-Epoxy-1-butene; Butadiene monoxide; 3,4-Epoxy-1-butene; 3,4-Epoxybut-1-ene; Butadiene monoxide; 2-乙烯基环氧乙烷; 2-乙烯基环氧乙烷; 3,4-环氧-1-丁烯; 环氧丁烯; 3,4-环氧-1-丁烯; 丁二烯一氧化物

Database IDs

• CAS Number: 930-22-3
• EC Number: 213-210-4
• MDL Number: MFCD00005149
• Beilstein Number: 103170
• PubChem SID: 24847787; 24889974; 162075358
• PubChem CID: 13586

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7440414
• LogD (pH = 7.4): 0.7440414
• Log P: 0.7440414
• Molar Refractivity: 19.8764 cm^3
• Polarizability: 7.817887 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -135°C; -135°C
• Boiling Point: 65-66 °C(lit.); 65-66°C; 65-66°C
• Flash Point: -50 °C; -50°C; -50°C(-58°F); -58 °F
• Density: 0.87; 0.87 g/mL at 25 °C(lit.); 0.870
• Refractive Index: 1.4180; n20/D 1.417(lit.); n20/D 1.418

Safety Information

• Storage Warning: Highly Flammable/Harmful/Keep Cold/Store under Argon; Moisture Sensitive
• RTECS: EM7350000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-22-36; 11-68
• Safety Statements: 16-26-36/37; 9-16-33-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H319; H225-H341
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P405-P501A; P210-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C4H6O

DETAILS

Sigma Aldrich - 127574

Packaging
1, 5 g in ampule

REFERENCES

• Reaction with allyl bromide, mediated by In metal, affords diallylmethanol: Tetrahedron Lett., 44, 2911 (2003):