4-ethylpyrrolidin-2-one

• ChemBase ID: 144018
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: CCC1CC(=O)NC1
• Canonical SMILES: CCC1CNC(=O)C1
• InChI: InChI=1S/C6H11NO/c1-2-5-3-6(8)7-4-5/h5H,2-4H2,1H3,(H,7,8)
• InChIKey: ZBCUGJNJBOSHIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethylpyrrolidin-2-one
• IUPAC Traditional name: 4-ethylpyrrolidin-2-one
• Synonyms: 4-Ethyl-2-pyrrolidinone; 4-ethylpyrrolidin-2-one; 4-ethyl-2-pyrrolidinone

Database IDs

• CAS Number: 41819-75-4
• MDL Number: MFCD09864500
• PubChem SID: 162238235
• PubChem CID: 10866300

CALCULATED PROPERTIES

• Acid pKa: 14.975306
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.22993216
• LogD (pH = 7.4): 0.22993219
• Log P: 0.22993219
• Molar Refractivity: 31.3305 cm^3
• Polarizability: 12.265093 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.075

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H11NO

DETAILS

Sigma Aldrich - CBR00057

Other Notes
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Legal Information
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