2-tert-butyloxirane

• ChemBase ID: 302035
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: CC(C)(C)C1CO1
• Canonical SMILES: CC(C1OC1)(C)C
• InChI: InChI=1S/C6H12O/c1-6(2,3)5-4-7-5/h5H,4H2,1-3H3
• InChIKey: HEAYDCIZOFDHRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyloxirane
• IUPAC Traditional name: 2-tert-butyloxirane
• Synonyms: 2-tert-Butyloxirane; 3,3-Dimethyl-1,2-epoxybutane; 3,3-二甲基-1,2-环氧丁烷

Database IDs

• CAS Number: 2245-30-9
• EC Number: 218-831-4
• MDL Number: MFCD00051590
• Beilstein Number: 102478

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6350956
• LogD (pH = 7.4): 1.6350956
• Log P: 1.6350956
• Molar Refractivity: 28.856 cm^3
• Polarizability: 11.74312 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-96°C
• Flash Point: -1°C(30°F)
• Density: 0.822
• Refractive Index: 1.4010

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11-36/37/38
• Safety Statements: 9-16-23-26-33-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P261-P280G-P305+P351+P338-P405-P403+P233-P501A

Product Information

• Purity: 95%