2-(2H3)methoxy-2-methylpropane

• ChemBase ID: 149254
• Molecular Formular: C5H12O
• Molecular Mass: 88.14818
• Monoisotopic Mass: 88.088815
• SMILES: COC(C)(C)C
• 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-methylpropane
• IUPAC Traditional name: 2-(^2H₃)methoxy-2-methylpropane
• Synonyms: tert-Butyl methyl-d3 ether; 叔丁基甲基-d3醚

Database IDs

• CAS Number: 29366-08-3
• MDL Number: MFCD00216610
• Beilstein Number: 2036450
• PubChem SID: 162243422; 24867176
• PubChem CID: 16212833

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(lit.)
• Flash Point: -10 °C; 14 °F
• Density: 0.765 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.368(lit.)
• Mass Shift: M+3

Safety Information

• 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
• RID/ADR: UN 2398 3/PG 2

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 91.17
• Linear Formula: (CH3)3COCD3

DETAILS

Sigma Aldrich - 434132

Packaging
1, 5 g in ampule