5-methylpyrrolidin-2-one

• ChemBase ID: 146845
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: CC1CCC(=O)N1
• Canonical SMILES: CC1CCC(=O)N1
• InChI: InChI=1S/C5H9NO/c1-4-2-3-5(7)6-4/h4H,2-3H2,1H3,(H,6,7)
• InChIKey: YVIVRJLWYJGJTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyrrolidin-2-one
• IUPAC Traditional name: 2-pyrrolidinone, 5-methyl-
• Synonyms: 5-Methyl-2-pyrrolidinone; 5-methylpyrrolidin-2-one; 5-甲基-2-吡咯烷酮

Database IDs

• CAS Number: 108-27-0
• EC Number: 203-566-9
• MDL Number: MFCD00005273
• PubChem SID: 162241037; 24897207
• PubChem CID: 66055

CALCULATED PROPERTIES

• Acid pKa: 14.777215
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.16303441
• LogD (pH = 7.4): -0.16303429
• Log P: -0.16303428
• Molar Refractivity: 26.6767 cm^3
• Polarizability: 10.429774 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C; 41-43 °C(lit.)
• Boiling Point: 248 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Hydrophobicity(logP): -0.454

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C5H9NO

DETAILS

Sigma Aldrich - M79700

Packaging
10 g in glass bottle