2-(2H3)methoxy-2-methylbutane

• ChemBase ID: 136132
• Molecular Formular: C6H14O
• Molecular Mass: 102.17476
• Monoisotopic Mass: 102.10446507
• SMILES: COC(C)(C)CC
• Canonical SMILES: CCC(OC)(C)C
• InChI: InChI=1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3
• InChIKey: HVZJRWJGKQPSFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methoxy-2-methylbutane
• IUPAC Traditional name: 2-(^2H₃)methoxy-2-methylbutane
• Synonyms: 1,1-Dimethylpropyl methyl-d3 ether; tert-Amyl methyl-d3 ether; 1,1-二甲丙基甲基-d3 醚; 叔戊基甲基-d3 醚

Database IDs

• CAS Number: 1173023-61-4
• MDL Number: MFCD08702959
• PubChem SID: 162230403
• PubChem CID: 71309614

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7010314
• LogD (pH = 7.4): 1.7010314
• Log P: 1.7010314
• Molar Refractivity: 31.3421 cm^3
• Polarizability: 12.476034 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-86 °C(lit.)
• Flash Point: 19.4 °F; -7 °C
• Density: 0.793 g/mL at 25 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 3271
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-22-67
• Safety Statements: 9-16-23-33
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H336
• GHS Precautionary statements: P210-P261
• RID/ADR: UN 3271 3/PG 2

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 105.17 by atom % calculation
• Empirical Formula (Hill Notation): C6D3H11O

DETAILS

Sigma Aldrich - 653616

Packaging
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.