2-(2H3)methoxy-2-(2H3)methyl(2H6)propane

• ChemBase ID: 139735
• Molecular Formular: C5H12O
• Molecular Mass: 88.14818
• Monoisotopic Mass: 88.088815
• SMILES: CC(C)(C)OC
• Canonical SMILES: COC(C)(C)C
• InChI: InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3
• InChIKey: BZLVMXJERCGZMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methoxy-2-(^2H₃)methyl(^2H₆)propane
• IUPAC Traditional name: 2-(^2H₃)methoxy-2-(^2H₃)methyl(^2H₆)propane
• Synonyms: tert-Butyl methyl ether-d12; 甲基叔丁基醚-d12

Database IDs

• EC Number: 216-653-1
• MDL Number: MFCD00190394
• PubChem SID: 24882154; 162233983
• PubChem CID: 16217622

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1785091
• LogD (pH = 7.4): 1.1785091
• Log P: 1.1785091
• Molar Refractivity: 26.8181 cm^3
• Polarizability: 10.631582 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 55-56 °C
• Flash Point: -27.4 °F; -33 °C
• Density: 0.840 g/mL at 25 °C
• Mass Shift: M+12

Safety Information

• RTECS: KN5250000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2398
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-38
• Safety Statements: 9-16-24
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2398 3/PG 2

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 100.10 by atom % calculation
• Linear Formula: (CD3)3COCD3

DETAILS

Sigma Aldrich - 615714

Packaging
500 mg in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.