4,4-dimethylpyrrolidin-2-one

• ChemBase ID: 44625
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: N1C(=O)CC(C1)(C)C
• Canonical SMILES: O=C1NCC(C1)(C)C
• InChI: InChI=1S/C6H11NO/c1-6(2)3-5(8)7-4-6/h3-4H2,1-2H3,(H,7,8)
• InChIKey: HGVPKAGCVCGRDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethylpyrrolidin-2-one
• IUPAC Traditional name: 4,4-dimethylpyrrolidin-2-one
• Synonyms: 4,4-Dimethyl-2-pyrrolidinone; 4,4-Dimethyl-2-pyrrolidinone

Database IDs

• CAS Number: 66899-02-3
• MDL Number: MFCD09864496
• PubChem SID: 162049388
• PubChem CID: 637593

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.16336435
• LogD (pH = 7.4): 0.16336437
• Log P: 0.16336438
• Molar Refractivity: 31.1276 cm^3
• Polarizability: 12.265093 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 14.961264

PROPERTIES

Physical Property

• Melting Point: 38 - 40 °C; 38-40°C; 38-40°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: >97%; 95%; 97%