(3Z)-4-methoxypent-3-en-2-one

• ChemBase ID: 814479
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: CC(=O)/C=C(/C)\OC
• Canonical SMILES: CO/C(=C\C(=O)C)/C
• InChI: InChI=1S/C6H10O2/c1-5(7)4-6(2)8-3/h4H,1-3H3/b6-4-
• InChIKey: CDWAKLKSWYVUSL-XQRVVYSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-4-methoxypent-3-en-2-one
• IUPAC Traditional name: (3Z)-4-methoxypent-3-en-2-one
• Synonyms: (Z)-4-methoxypent-3-en-2-one

Database IDs

• CAS Number: 10556-93-1

CALCULATED PROPERTIES

• Acid pKa: 19.32146
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4573271
• LogD (pH = 7.4): 0.4573271
• Log P: 0.4573271
• Molar Refractivity: 33.3905 cm^3
• Polarizability: 12.307829 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%