2-(tert-butoxy)-2-methylpropane

• ChemBase ID: 126936
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: O(C(C)(C)C)C(C)(C)C
• Canonical SMILES: CC(OC(C)(C)C)(C)C
• InChI: InChI=1S/C8H18O/c1-7(2,3)9-8(4,5)6/h1-6H3
• InChIKey: AQEFLFZSWDEAIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butoxy)-2-methylpropane
• IUPAC Traditional name: di-tert-butyl ether
• Synonyms: Di-tert-butyl ether

Database IDs

• CAS Number: 6163-66-2
• PubChem SID: 162221262
• PubChem CID: 22541
• Chemspider ID: 21138
• Wikipedia Title: Di-tert-butyl_ether

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2324688
• LogD (pH = 7.4): 2.2324688
• Log P: 2.2324688
• Molar Refractivity: 40.6237 cm^3
• Polarizability: 16.166618 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless liquid
• Melting Point: -61 °C
• Boiling Point: 107.2 °C
• Flash Point: -3 °C
• Auto Ignition Point: 365 °C
• Density: 0.7658 g/cm^3
• Vapor Pressure: 3730 Pa (at 22 °C)
• Heat Capacity: 276.1 J·mol^-1·K^-1
• Std enthalpy of formation: -399.6 kJ·mol^-1

Safety Information

• Safety Statements: R
• Explode Limits: >0.4%