1-(1-ethyl-1H-imidazol-2-yl)butan-1-one

• ChemBase ID: 798991
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: C(=O)(CCC)c1n(ccn1)CC
• Canonical SMILES: CCCC(=O)c1nccn1CC
• InChI: InChI=1S/C9H14N2O/c1-3-5-8(12)9-10-6-7-11(9)4-2/h6-7H,3-5H2,1-2H3
• InChIKey: ZMQKXYIXTVBVLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-1H-imidazol-2-yl)butan-1-one
• IUPAC Traditional name: 1-(1-ethylimidazol-2-yl)butan-1-one
• Synonyms: 1-(1-ethyl-1H-imidazol-2-yl)butan-1-one

Database IDs

• CAS Number: 540780-96-9

CALCULATED PROPERTIES

• Acid pKa: 16.627525
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4993538
• LogD (pH = 7.4): 1.5153482
• Log P: 1.5155567
• Molar Refractivity: 47.766 cm^3
• Polarizability: 18.173483 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%