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

• ChemBase ID: 295774
• 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-/m0/s1
• InChIKey: PQXKWPLDPFFDJP-IMJSIDKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2,3-dimethyloxirane
• IUPAC Traditional name: (2S,3S)-2,3-dimethyloxirane
• Synonyms: trans-beta-Butylene oxide; trans-2,3-Epoxybutane; 反-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: 180681305
• PubChem CID: 30664

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
• Flash Point: -26°C(-14°F)
• Density: 0.804
• Refractive Index: 1.3730

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: EK3855040
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: UN3271
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11-36/37/38-68
• Safety Statements: 16-26-33-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Hazard statements: H225-H341-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97%