2,2-diethyloxirane

• ChemBase ID: 246947
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: O1C(C1)(CC)CC
• Canonical SMILES: CCC1(CC)OC1
• InChI: InChI=1S/C6H12O/c1-3-6(4-2)5-7-6/h3-5H2,1-2H3
• InChIKey: OVKYVUFYOFPYNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diethyloxirane
• IUPAC Traditional name: 2,2-diethyloxirane
• Synonyms: 2,2-diethyloxirane

Database IDs

• MDL Number: MFCD17218320
• PubChem SID: 164302857
• PubChem CID: 295971

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.695221
• LogD (pH = 7.4): 1.695221
• Log P: 1.695221
• Molar Refractivity: 29.1485 cm^3
• Polarizability: 11.74312 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.824

Product Information

• Purity: 95%