2-[(tert-butoxy)methyl]oxirane

• ChemBase ID: 149733
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: CC(C)(C)OCC1CO1
• Canonical SMILES: CC(OCC1OC1)(C)C
• InChI: InChI=1S/C7H14O2/c1-7(2,3)9-5-6-4-8-6/h6H,4-5H2,1-3H3
• InChIKey: SFJRUJUEMVAZLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(tert-butoxy)methyl]oxirane
• IUPAC Traditional name: 2-(tert-butoxymethyl)oxirane
• Synonyms: (tert-Butoxymethyl)oxirane; tert-Butyl glycidyl ether; 缩水甘油特丁基醚; 叔丁基缩水甘油醚

Database IDs

• CAS Number: 7665-72-7
• EC Number: 231-640-0
• MDL Number: MFCD00010050
• Beilstein Number: 103483
• PubChem SID: 162243895; 24851914; 24855152
• PubChem CID: 24314

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0197757
• LogD (pH = 7.4): 1.0197757
• Log P: 1.0197757
• Molar Refractivity: 35.5628 cm^3
• Polarizability: 14.282731 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150-152 °C
• Flash Point: 105.8 °F; 41 °C
• Density: 0.917 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.417(lit.); n20/D 1.418

Safety Information

• RTECS: RR0475000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-19-22-36-43
• Safety Statements: 16-26-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3271 3/PG 3
• Supplemental Hazard Statements: May form explosive peroxides.

Product Information

• Purity: ≥97.0% (GC); 99%
• Grade: purum
• Empirical Formula (Hill Notation): C7H14O2

DETAILS

Sigma Aldrich - 251712

Packaging
100, 500 mL in glass bottle