(2S)-2-ethenyloxirane

• ChemBase ID: 151669
• Molecular Formular: C4H6O
• Molecular Mass: 70.08984
• Monoisotopic Mass: 70.04186481
• SMILES: C=C[C@H]1CO1
• Canonical SMILES: C=C[C@H]1CO1
• InChI: InChI=1S/C4H6O/c1-2-4-3-5-4/h2,4H,1,3H2/t4-/m0/s1
• InChIKey: GXBYFVGCMPJVJX-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-ethenyloxirane
• IUPAC Traditional name: (2S)-2-ethenyloxirane
• Synonyms: (S)-3,4-Epoxy-1-butene; (S)-2-Vinyloxirane; (S)-3,4-环氧-1-丁烯; (S)-2-乙烯基环氧乙烷

Database IDs

• CAS Number: 62249-80-3
• MDL Number: MFCD04040042
• Beilstein Number: 5238466
• PubChem SID: 162245819; 24851612
• PubChem CID: 7568268

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

• Boiling Point: 66 °C(lit.)
• Flash Point: -50 °C; -58 °F
• Density: 0.870 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.417
• Optical Rotation: [α]20/D +20.0±1°, c = 1% in pentane(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• 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: ≥90% (sum of enantiomers, GC)
• Grade: technical
• Empirical Formula (Hill Notation): C4H6O

DETAILS

Sigma Aldrich - 19377

Packaging
1 g in glass bottle