(2R,3S)-2,3-dimethyloxirane

• ChemBase ID: 145076
• Molecular Formular: C4H8O
• Molecular Mass: 72.10572
• Monoisotopic Mass: 72.05751488
• SMILES: C[C@@H]1[C@@H](O1)C
• Canonical SMILES: C[C@@H]1O[C@@H]1C
• InChI: InChI=1S/C4H8O/c1-3-4(2)5-3/h3-4H,1-2H3/t3-,4+
• InChIKey: PQXKWPLDPFFDJP-ZXZARUISSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2,3-dimethyloxirane
• IUPAC Traditional name: oxirane, 2,3-dimethyl-, cis-
• Synonyms: cis-β-Butylene oxide; cis-2,3-Dimethyloxirane; cis-2-Butene oxide; cis-2,3-Epoxybutane; cis-beta-Butylene oxide; 顺-2,3-环氧丁烷; 顺式-2,3-二甲基环氧乙烷; 顺式-2,3-氧丁烯; 顺式-2,3-环氧丁烷; 顺-2,3-环氧丁烷

Database IDs

• CAS Number: 1758-33-4
• EC Number: 000-000-0
• MDL Number: MFCD00005128
• Beilstein Number: 79770
• PubChem SID: 162239286; 24857698
• PubChem CID: 92162

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.78617454
• LogD (pH = 7.4): 0.78617454
• Log P: 0.78617454
• Molar Refractivity: 19.8811 cm^3
• Polarizability: 8.060449 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -84°C; -84--83 °C(lit.)
• Boiling Point: 60-61 °C(lit.); 60-61°C
• Flash Point: -14.8 °F; -21°C(-5°F); -26 °C
• Density: 0.826; 0.826 g/mL at 25 °C(lit.)
• Refractive Index: 1.3830; n20/D 1.383(lit.)

Safety Information

• RTECS: EK3855020
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 3271; UN3271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38; 11-36/37/38-68
• Safety Statements: 16-26; 9-16-26-33-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335; H225-H341-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; P210-P280H-P243-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3271 3/PG 2

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C4H8O

DETAILS

Sigma Aldrich - 294047

Packaging
1 g in ampule