1-(oxiran-2-yl)ethan-1-one

• ChemBase ID: 73708
• Molecular Formular: C4H6O2
• Molecular Mass: 86.08924
• Monoisotopic Mass: 86.03677943
• SMILES: O1C(C1)C(=O)C
• Canonical SMILES: CC(=O)C1CO1
• InChI: InChI=1S/C4H6O2/c1-3(5)4-2-6-4/h4H,2H2,1H3
• InChIKey: YBWJKTAELMMCHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxiran-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(oxiran-2-yl)ethanone
• Synonyms: 1-(Oxiran-2-yl)ethan-1-one; 2-Acetyloxirane

Database IDs

• MDL Number: MFCD00829205
• PubChem SID: 162038627
• PubChem CID: 20429

CALCULATED PROPERTIES

• Acid pKa: 17.873135
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.02741039
• LogD (pH = 7.4): -0.02741039
• Log P: -0.02741039
• Molar Refractivity: 20.4245 cm^3
• Polarizability: 8.181739 Å^3
• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 45-46°C/30mm

Safety Information

• Storage Warning: Irritant