2-Pyrrolidinone, 1-(1-methylethyl)-

Base Information

• Chemical Name: 2-Pyrrolidinone, 1-(1-methylethyl)-
• CAS No.: 3772-26-7
• Molecular Formula: C7H13 N O
• Molecular Weight: 127.186
• Hs Code.: 2933790090
• European Community (EC) Number: 223-215-3
• UNII: 3N3SEH298Z
• DSSTox Substance ID: DTXSID2063183
• Nikkaji Number: J217.671H
• Wikidata: Q72486291
• Mol file: 3772-26-7.mol

Synonyms:3772-26-7;n-isopropyl-2-pyrrolidone;2-Pyrrolidinone, 1-(1-methylethyl)-;1-Isopropyl-2-pyrrolidinone;1-(Isopropyl)pyrrolidin-2-one;N-Isopropylbutyrolactam;N-Isopropylpyrrolidinone;1-propan-2-ylpyrrolidin-2-one;1-(1-Methylethyl)-2-pyrrolidinone;N-Isopropyl--2-pyrrolidone;1-isopropylpyrrolidin-2-one;BRN 0109977;2-Pyrrolidinone, 1-isopropyl-;EINECS 223-215-3;3N3SEH298Z;1-(propan-2-yl)pyrrolidin-2-one;Pyrrolidinone, 1-(1-methylethyl)-;N-isopropylpyrrolidone;1-isopropyl-2-pyrrolidone;1-Isopropyl-2-pyrrolizinone;UNII-3N3SEH298Z;1-isopropyl-pyrrolidin-2-one;SCHEMBL105138;DTXSID2063183;MFCD00015398;AKOS006283544;AS-19196;LS-138870;CS-0358196;FT-0710702;E75898;EN300-7605973

Chemical Property of 2-Pyrrolidinone, 1-(1-methylethyl)-

Chemical Property:

• Vapor Pressure: 0.131mmHg at 25°C
• Melting Point: 18°C
• Refractive Index: 1.4630
• Boiling Point: 217.7°Cat760mmHg
• PKA: -0.47±0.20(Predicted)
• Flash Point: 93°C
• PSA: 20.31000
• Density: 0.99g/cm³
• LogP: 0.95510
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 127.099714038
• Heavy Atom Count: 9
• Complexity: 120

Purity/Quality:

99% ^*data from raw suppliers

N-Isopropyl-2-pyrrolidinone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)N1CCCC1=O

Technology Process of 2-Pyrrolidinone, 1-(1-methylethyl)-

There total 10 articles about 2-Pyrrolidinone, 1-(1-methylethyl)- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 93.0%

4-butanolide (96-48-0) + isopropylamine (75-31-0) → N-isopropyl-2-pyrrolidone (3772-26-7)

Guidance literature:

With 1-butyl-3-methylimidazolium Tetrafluoroborate; at 220 ℃; for 0.583333h; Microwave irradiation;

DOI:10.1021/jo8015264

Reference yield: 81.0%

2-pyrrolidinon (616-45-5) + acetone (67-64-1) → N-isopropyl-2-pyrrolidone (3772-26-7)

Guidance literature:

With hydrogen; sodium sulfate; palladium on activated charcoal; In ethyl acetate; at 100 ℃; for 4h; under 30002.4 Torr;

DOI:10.1016/S0040-4039(00)76894-8

Reference yield:

(S)-1-isopropyl-5-oxopyrrolidine-2-carboxylic acid → 2-pyrrolidinon (616-45-5) + N-isopropyl-2-pyrrolidone (3772-26-7) + propionic acid (802294-64-0,79-09-4)

Guidance literature:

With 4.8 wt% Pd/Al2O3 (acidic); In water; at 250 ℃; for 6h; under 4500.45 Torr; Inert atmosphere;

DOI:10.1039/c7gc01829k

upstream raw materials:

4-butanolide

isopropylamine

1-isopropylpyrrolidine-2,5-dione

2-pyrrolidinon

Downstream raw materials:

1-isopropyl-5-phenyl-2,3-dihydropyrrole

4-(4-bromo-2-formyl-N-isopropylanilino)butyric acid

rel-(3S,1'R)-1-isopropyl-3-(1'-hydroxybenzyl)-2-(((4-methylphenyl)sulfonyl)imino)pyrrolidine

rel-(3S,1'S)-1-isopropyl-3-(1'-hydroxybenzyl)-2-(((4-methylphenyl)sulfonyl)imino)pyrrolidine

Refernces

• 1、 Orrling, Kristina M.,Wu, Xiongyu,Russo, Francesco,Larhed, Mats. "Fast, acid-free, and selective lactamization of lactones in ionic liquids". supporting information; experimental part. p. 8627 - 8630. Retrieved 2009/04/11.
• 2、 Fache, Fabienne,Bethmont, Valerie,Jacquot, Laurent,Lemaire, Marc. "Reductive O- and N-alkylations. Alternative catalytic methods to nucleophilic substitution". . p. 231 - 238. Retrieved 2007/10/03.