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

• ChemBase ID: 152881
• 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-/m1/s1
• InChIKey: PQXKWPLDPFFDJP-QWWZWVQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2,3-dimethyloxirane
• IUPAC Traditional name: oxirane, 2,3-dimethyl-, trans-
• Synonyms: trans-2,3-Epoxybutane; trans-2,3-Dimethyloxirane; trans-β-Butylene oxide; trans-2,3-Dimethyloxirane; trans-2-Butene oxide; trans-2,3-Epoxybutane; 反式-2,3-环氧丁烷; 反式-2-环氧丁烷; 反式-2,3-二甲基环氧乙烷; 反式-2,3-环氧丁烷

Database IDs

• CAS Number: 21490-63-1
• EC Number: 244-406-8
• MDL Number: MFCD00005129
• Beilstein Number: 79772
• PubChem SID: 24902114; 24865519; 162247024
• PubChem CID: 6432237

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

• Boiling Point: 54-55 °C(lit.)
• Flash Point: -16.6 °F; -27 °C
• Density: 0.804 g/mL at 25 °C(lit.); 0.807 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.373; n20/D 1.3730(lit.)
• Vapor Pressure: 3.83 psi ( 20 °C)

Safety Information

• RTECS: EK3855040
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 3271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-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: ≥97.0% (GC)
• Grade: purum
• Empirical Formula (Hill Notation): C4H8O