1-Octylpyrrolidin-2-one

Base Information

• Chemical Name: 1-Octylpyrrolidin-2-one
• CAS No.: 2687-94-7
• Molecular Formula: C12H23NO
• Molecular Weight: 197.321
• Hs Code.: 29339900
• European Community (EC) Number: 403-700-8,608-013-9
• UNII: N8YJ26SB8V
• DSSTox Substance ID: DTXSID4036435
• Nikkaji Number: J498.788H
• Wikidata: Q63395635
• ChEMBL ID: CHEMBL3186828
• Mol file: 2687-94-7.mol

Synonyms:1-octyl-2-pyrrolidone

Chemical Property of 1-Octylpyrrolidin-2-one

Chemical Property:

• Vapor Pressure: 0.000948mmHg at 25°C
• Melting Point: -25 °C(lit.)
• Refractive Index: n20/D 1.465(lit.)
• Boiling Point: 303.1 °C at 760 mmHg
• PKA: -0.42±0.20(Predicted)
• Flash Point: 129 °C
• PSA: 20.31000
• Density: 0.926 g/cm³
• LogP: 2.90720
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: 1.14-1.25g/L at 20℃
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 7
• Exact Mass: 197.177964357
• Heavy Atom Count: 14
• Complexity: 168

Purity/Quality:

99% ^*data from raw suppliers

1-n-Octyl-2-pyrrolidone >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C, N
• Hazard Codes: C,N
• Statements: 34-51/53
• Safety Statements: 23-26-36/37/39-45-1/2

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Nitrogen Compounds -> Other Nitrogen Compounds
• Canonical SMILES: CCCCCCCCN1CCCC1=O
• Uses: N-Octyl pyrrolidone(NOP) is a highly efficient and selective solvent, which can be used in the recovery of organic raw materials, the refining of lubricating oils, and the solvent for polymers and polymerization reactions; It is also widely used in chemical synthesis reactions.

Technology Process of 1-Octylpyrrolidin-2-one

There total 4 articles about 1-Octylpyrrolidin-2-one 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%

2-pyrrolidinon (616-45-5) + Octanal (124-13-0) → 1-n-octyl-2-pyrrolidinone (2687-94-7)

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: 85.0%

2-pyrrolidinon (616-45-5) + 1-bromo-octane (111-83-1) → 1-n-octyl-2-pyrrolidinone (2687-94-7)

Guidance literature:

With potassium tert-butylate; In dimethyl sulfoxide;

DOI:10.1002/jps.2600721131

Reference yield:

2-pyrrolidinon (616-45-5) + n-chlorooctane (111-85-3) + tert-butyl methyl ether (1634-04-4) → 1-n-octyl-2-pyrrolidinone (2687-94-7)

Guidance literature:

With sodium hydroxide; tetrabutylammomium bromide;

upstream raw materials:

2-pyrrolidinon

1-bromo-octane

Octanal

n-chlorooctane

Downstream raw materials:

2-pyrrolidinon

1-bromo-octane

nonanoyloxybenzenesulfonate sodium

sodium lauroyloxybenzenesulfonate

Refernces

• 1、 Skinner,Rosentreter,Elward. "Tick repellents. II: N-substituted azacyclopentanones and azacyclopentenones". . p. 1354 - 1356. Retrieved 1983.
• 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.