4-methoxybut-3-en-2-one

• ChemBase ID: 815772
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: CC(=O)C=COC
• Canonical SMILES: COC=CC(=O)C
• InChI: InChI=1S/C5H8O2/c1-5(6)3-4-7-2/h3-4H,1-2H3
• InChIKey: VLLHEPHWWIDUSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybut-3-en-2-one
• IUPAC Traditional name: 4-methoxybut-3-en-2-one
• Synonyms: 4-METHOXY-3-BUTEN-2-ONE

Database IDs

• CAS Number: 4652-27-1

CALCULATED PROPERTIES

• Acid pKa: 19.389936
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.38498774
• LogD (pH = 7.4): 0.38498774
• Log P: 0.38498774
• Molar Refractivity: 27.5714 cm^3
• Polarizability: 10.472008 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%