pyrrolidin-2-one

• ChemBase ID: 109008
• Molecular Formular: C4H7NO
• Molecular Mass: 85.10448
• Monoisotopic Mass: 85.05276385
• SMILES: O=C1CCCN1
• Canonical SMILES: O=C1CCCN1
• InChI: InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)
• InChIKey: HNJBEVLQSNELDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidin-2-one
• IUPAC Traditional name: pyrrolidone
• Synonyms: γ-BUTYROLACTAM; 2-Pyrrolidinone; 2-Pyrrolidone; 2-Pyrrolidone; Butyrolactam; 2-Pyrrolidinone; 2-吡咯烷二酮; 2-吡咯酮; 丁内酰胺; 2-吡咯烷酮

Database IDs

• CAS Number: 616-45-5
• EC Number: 210-483-1
• MDL Number: MFCD00005270
• Beilstein Number: 105241
• Merck Index: 148016
• PubChem SID: 24854414; 24888112; 162094646; 24898852
• PubChem CID: 12025
• CHEBI ID: 36592
• CHEMBL: 276849
• Chemspider ID: 11530
• Unique Ingredient Identifier: KKL5D39EOL
• Wikipedia Title: 2-Pyrrolidone

CALCULATED PROPERTIES

• Acid pKa: 14.745904
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.57960933
• LogD (pH = 7.4): -0.57960933
• Log P: -0.5796093
• Molar Refractivity: 22.2579 cm^3
• Polarizability: 8.598534 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23-25 °C(lit.); 23-25°C; 25°C; 25.5°C
• Boiling Point: 245 °C(lit.); 245°C; 245°C; 250°C
• Flash Point: >110°C(230°F); 113 °C; 129°C (264.2°F) (open cup); 138°C (280.4°F)} (closed cup); 235.4 °F
• Density: 1.103 g/ml; 1.116 g/cm3; 1.12; 1.12 g/mL at 25 °C(lit.)
• Refractive Index: 1.4875; n20/D 1.487(lit.)
• Vapor Density: 2.9 (vs air)

Safety Information

• Storage Warning: Hygroscopic
• RTECS: UY5715000
• European Hazard Symbols: Highly toxic (T+)
• German water hazard class: 1
• Risk Statements: R:28
• Safety Statements: S:28-29-36/37/39-45
• TSCA Listed: 是
• NFPA704:
  

  1

  2

  0
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: rat ... Gabra2(29706)

Product Information

• Purity: ≥98.0% (GC); ≥99%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C4H7NO

DETAILS

MP Biomedicals - 05209514

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P74370

Packaging
1 kg in glass bottle
20 kg in steel drum
25, 500 g in glass bottle

Sigma Aldrich - 240338

Packaging
50 g in glass bottle

Sigma Aldrich - 83300

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 83300.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.