1-ethylpyrrolidin-2-one

• ChemBase ID: 144906
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: CCN1CCCC1=O
• Canonical SMILES: CCN1CCCC1=O
• InChI: InChI=1S/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3
• InChIKey: ZFPGARUNNKGOBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethylpyrrolidin-2-one
• IUPAC Traditional name: 2-pyrrolidinone, 1-ethyl-
• Synonyms: NEP; 1-Ethyl-2-pyrrolidone; 1-Ethyl-2-pyrrolidinone; 1-Ethylpyrrolidin-2-one; N-乙基-2-吡咯烷酮; 1-乙基-2-吡咯烷酮

Database IDs

• CAS Number: 2687-91-4
• EC Number: 220-250-6
• MDL Number: MFCD00003199
• Beilstein Number: 107971
• PubChem SID: 24845775; 162239118; 24848778
• PubChem CID: 17595

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.746831E-4
• LogD (pH = 7.4): 8.747215E-4
• Log P: 8.74722E-4
• Molar Refractivity: 31.9032 cm^3
• Polarizability: 12.265093 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96-98°C/20mm; 97 °C/20 mmHg(lit.)
• Flash Point: 168.8 °F; 76 °C; 76°C(169°F)
• Density: 0.992; 0.992 g/mL at 25 °C(lit.)
• Refractive Index: 1.4650; n20/D 1.465(lit.); n20/D 1.466

Safety Information

• RTECS: UY5769250
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36; 22-36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H227; H302-H319
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C6H11NO

DETAILS

Sigma Aldrich - 146358

Packaging
100, 500 g in glass bottle