2-ethenyl-2-methyloxirane

• ChemBase ID: 149836
• Molecular Formular: C5H8O
• Molecular Mass: 84.11642
• Monoisotopic Mass: 84.05751488
• SMILES: CC1(CO1)C=C
• Canonical SMILES: CC1(CO1)C=C
• InChI: InChI=1S/C5H8O/c1-3-5(2)4-6-5/h3H,1,4H2,2H3
• InChIKey: FVCDMHWSPLRYAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethenyl-2-methyloxirane
• IUPAC Traditional name: 2-ethenyl-2-methyloxirane
• Synonyms: Isoprene monoxide; 2-Methyl-2-vinyloxirane; 2-Methyl-2-vinyloxirane; Isoprene monoxide; 一氧化异戊二烯; 单氧化异戊二烯

Database IDs

• CAS Number: 1838-94-4
• MDL Number: MFCD00075225
• Beilstein Number: 104216
• PubChem SID: 24860921; 162243998
• PubChem CID: 92166

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.024618
• LogD (pH = 7.4): 1.024618
• Log P: 1.024618
• Molar Refractivity: 24.5146 cm^3
• Polarizability: 9.660139 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79-81°C; 80-81 °C(lit.)
• Flash Point: 17.6 °F; -8 °C; -8°C(17°F)
• Density: 0.857; 0.857 g/mL at 25 °C(lit.)
• Refractive Index: 1.4160; n20/D 1.416(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36/37/39; 9-16-23-26-33-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P280G-P243-P305+P351+P338-P403; P210-P261-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: 95%; 97%
• Empirical Formula (Hill Notation): C5H8O

DETAILS

Sigma Aldrich - 341274

Packaging
5, 25 g in glass bottle