2-methyl-2-(propan-2-yloxy)propane

• ChemBase ID: 163450
• Molecular Formular: C7H16O
• Molecular Mass: 116.20134
• Monoisotopic Mass: 116.12011513
• SMILES: C(OC(C)(C)C)(C)C
• Canonical SMILES: CC(OC(C)(C)C)C
• InChI: InChI=1S/C7H16O/c1-6(2)8-7(3,4)5/h6H,1-5H3
• InChIKey: HNFSPSWQNZVCTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(propan-2-yloxy)propane
• IUPAC Traditional name: isopropyl T-butyl ether
• Synonyms: 2-Methyl-2-(1-methylethoxy)propane; 2-Isopropoxy-2-methylpropane; Isopropyl tert-Butyl Ether; tert-Butyl Isopropyl Ether

Database IDs

• CAS Number: 17348-59-3
• PubChem SID: 162257585
• PubChem CID: 28488

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.951892
• LogD (pH = 7.4): 1.951892
• Log P: 1.951892
• Molar Refractivity: 35.9855 cm^3
• Polarizability: 14.321115 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B692450

One of the alkyl ethers with tert-Bu groups in their molecules which showed very poor biodegradability, tert-Bu Me ether (MTBE) [1634-04-4] had no effect on the biodegradability of gasoline blended with it. Studies on the biodegradation of several alkyl

REFERENCES

• Siegemund, B., et al.: Acute Toxicity Data, 1, 200 (1992)