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

• ChemBase ID: 101047
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: C1(OC1)(C(=O)C)C
• Canonical SMILES: CC(=O)C1(C)CO1
• InChI: InChI=1S/C5H8O2/c1-4(6)5(2)3-7-5/h3H2,1-2H3
• InChIKey: MQUWXOWAAZHBSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyloxiran-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-methyloxiran-2-yl)ethanone
• Synonyms: 1-(2-methyloxiran-2-yl)ethan-1-one

Database IDs

• CAS Number: 4587-00-2
• MDL Number: MFCD00276568
• PubChem SID: 162087015
• PubChem CID: 244140

CALCULATED PROPERTIES

• Acid pKa: 17.758818
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.40535548
• LogD (pH = 7.4): 0.40535548
• Log P: 0.40535548
• Molar Refractivity: 25.1378 cm^3
• Polarizability: 10.005251 Å^3
• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%