1-methylpyrrolidin-3-one

• ChemBase ID: 64984
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: C1N(CC(=O)C1)C
• Canonical SMILES: CN1CCC(=O)C1
• InChI: InChI=1S/C5H9NO/c1-6-3-2-5(7)4-6/h2-4H2,1H3
• InChIKey: SLPUTJFVMJPMKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpyrrolidin-3-one
• IUPAC Traditional name: 1-methylpyrrolidin-3-one
• Synonyms: 1-Methyl-3-pyrrolidinone; 1-Methyl-3-pyrrolidinone; 1-methylpyrrolidin-3-one

Database IDs

• CAS Number: 68165-06-0
• MDL Number: MFCD09991706
• PubChem SID: 162030723
• PubChem CID: 144283

CALCULATED PROPERTIES

• Acid pKa: 17.867563
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7950966
• LogD (pH = 7.4): -0.087249376
• Log P: -0.063879944
• Molar Refractivity: 27.7641 cm^3
• Polarizability: 10.811152 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 42°C(108°F)
• Hydrophobicity(logP): 0.232

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-37/38-41-43
• Safety Statements: 23-24-26-37/39-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Hazard statements: H226-H315-H318-H317-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501

Product Information

• Purity: 95%; 96%; 97%