tetramethyloxirane

• ChemBase ID: 141215
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: CC1(C(O1)(C)C)C
• Canonical SMILES: CC1(C)OC1(C)C
• InChI: InChI=1S/C6H12O/c1-5(2)6(3,4)7-5/h1-4H3
• InChIKey: SYQIWVMFOAHDMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetramethyloxirane
• IUPAC Traditional name: tetramethyloxirane
• Synonyms: 2,2,3,3-Tetramethyloxirane; 2,3-Dimethyl-2-butene epoxide; 2,3-Dimethyl-2-butene oxide; 2,3-Epoxy-2,3-dimethylbutane; Tetramethylethylene oxide; 2,3-Dimethyl-2,3-epoxybutane; 2,2,3,3-四甲基环氧乙烷; 2,3-二甲基-2-丁烯氧化物; 2,3-二甲基-2-丁烯环氧化物; 2,3-环氧-2,3-二甲基丁烷; 四甲基环氧乙烷; 2,3-二甲基-2,3-环氧丁烷

Database IDs

• CAS Number: 5076-20-0
• EC Number: 225-785-9
• MDL Number: MFCD00462217
• PubChem SID: 24884572; 162235450
• PubChem CID: 21159

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3473278
• LogD (pH = 7.4): 1.3473278
• Log P: 1.3473278
• Molar Refractivity: 29.1575 cm^3
• Polarizability: 11.74312 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-92 °C/760 mmHg
• Flash Point: 26.6 °F; -3 °C
• Density: 0.781 g/mL at 25 °C
• Refractive Index: n20/D 1.396

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-22
• Safety Statements: 36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302
• GHS Precautionary statements: P210
• 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

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C6H12O

DETAILS

Sigma Aldrich - 662100

Packaging
5, 25 g in glass bottle