2-methyl-2-(propan-2-yl)oxirane

• ChemBase ID: 798254
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: O1C(C1)(C)C(C)C
• Canonical SMILES: CC(C1(C)CO1)C
• InChI: InChI=1S/C6H12O/c1-5(2)6(3)4-7-6/h5H,4H2,1-3H3
• InChIKey: JATXAMXFNMUGBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(propan-2-yl)oxirane
• IUPAC Traditional name: 2-isopropyl-2-methyloxirane
• Synonyms: 2-isopropyl-2-methyloxirane

Database IDs

• CAS Number: 72221-03-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5376714
• LogD (pH = 7.4): 1.5376714
• Log P: 1.5376714
• Molar Refractivity: 29.0961 cm^3
• Polarizability: 11.74312 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%