1-ethenylpyrrolidin-2-one

• ChemBase ID: 128529
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: O=C1N(C=C)CCC1
• Canonical SMILES: C=CN1CCCC1=O
• InChI: InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2
• InChIKey: WHNWPMSKXPGLAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenylpyrrolidin-2-one
• IUPAC Traditional name: N-vinylpyrrolidone
• Synonyms: 1-Vinylpyrrolidin-2-one; Polyvinylpyrrolidone, M.W. 1,300,000; PVP; PovidonP; PolyvidonePoly[1-(2-oxo-1-pyrrolidinyl)ethylen]1-Ethenyl-2-pyrrolidon homopolymer1-Vinyl-2-pyrrolidinon-PolymereCopovidonePNVP; Polyvinylpyrrolidone; N-ethenyl-2-pyrrolidone; N-vinyl-2-pyrrolidone; 1-vinyl-2-pyrrolidone; N-vinylbutyrolactam; N-Vinylpyrrolidone; 1-Vinyl-2-pyrrolidinone; Polyvinylpolypyrrolidone; Polyvinylpyrrolidone, cross linked; Polyvinylpyrrolidone, M.W. 8,000; PVP K-30; Polyvinylpyrrolidone, average M.W. 58,000; 聚乙烯吡咯烷酮, M.W. 1,300,000; N-乙烯基吡咯烷酮; 1-乙烯基-2-吡咯烷酮; 聚乙烯吡咯烷酮, 交联; 聚乙烯吡咯烷酮, M.W. 8,000; 聚乙烯吡咯烷酮, 平均 M.W. 58,000

Database IDs

• CAS Number: 9003-39-8; 25249-54-1; 88-12-0
• EC Number: 201-800-4
• MDL Number: MFCD00003197; MFCD00149016
• Beilstein Number: 110513
• Merck Index: 147697
• PubChem SID: 24890085; 162222836; 24900740
• PubChem CID: 6917
• CHEMBL: 1909074
• Chemspider ID: NA; 6651
• Unique Ingredient Identifier: 76H9G81541
• Wikipedia Title: Polyvinylpyrrolidone; N-Vinylpyrrolidone

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.14874117
• LogD (pH = 7.4): 0.14874117
• Log P: 0.14874117
• Molar Refractivity: 30.8468 cm^3
• Polarizability: 12.020745 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder; white to light yellow, hygroscopic, amorphous powder
• Melting Point: >300°C; 13 - 14 °C; 130°C; 150 - 180 °C (glass temperature)
• Boiling Point: 90 - 92 °C (1,3 kPa); 92-95 °C/11 mmHg(lit.)
• Flash Point: 203 °F; 95 °C; 95°C
• Auto Ignition Point: 685 °F
• Density: 1.04 g/mL at 25 °C(lit.); 1.043 g/cm3; 1.2 g/cm3
• Refractive Index: n20/D 1.512(lit.); n20/D 1.513
• Vapor Pressure: 0.1 mmHg ( 24 °C)
• Vapor Density: 3.8 (vs air)

Safety Information

• Storage Warning: Hygroscopic
• RTECS: UY6107000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-37-40-41-48/20
• Safety Statements: 26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• Explode Limits: 10 %
• GHS Hazard statements: H302 + H312 + H332-H318-H335-H351-H373; H302-H312-H318-H332-H335-H351-H373
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: ≥97.0% (GC); ≥99%; ≥99.0%; 95+%; 97%
• Grade: purum; SAJ first grade
• Contains: ~0.001% N,N′-di-sec-butyl-p-phenylenediamine as stabilizer; ~25 ppm N,N′-di-sec-butyl-p-phenylenediamine as inhibitor; 100 ppm sodium hydroxide as inhibitor ((added to bulk material)); sodium hydroxide as inhibitor
• Empirical Formula (Hill Notation): C6H9NO

DETAILS

Sigma Aldrich - V3409

Packaging
1 kg in glass bottle
18 kg in steel drum
5, 250 g in glass bottle