1-n-Octylpyrrole

Base Information

• Chemical Name: 1-n-Octylpyrrole
• CAS No.: 50966-65-9
• Molecular Formula: C12H21N
• Molecular Weight: 179.305
• Hs Code.: 2933990090
• European Community (EC) Number: 678-324-2
• DSSTox Substance ID: DTXSID60442689
• Nikkaji Number: J534.141H
• Mol file: 50966-65-9.mol

Synonyms:1-n-Octylpyrrole;50966-65-9;1-octylpyrrole;1-octyl-1H-pyrrole;N-octylpyrrole;SCHEMBL562381;DTXSID60442689;AXCMRJJCPRARIT-UHFFFAOYSA-N;MFCD00191473;AKOS009157444;CS-0205250;FT-0608160;O0242;D91841

Chemical Property of 1-n-Octylpyrrole

Chemical Property:

• Vapor Pressure: 0.027mmHg at 25°C
• Refractive Index: 1.482
• Boiling Point: 130 °C / 13mmHg
• Flash Point: 107.734°C
• PSA: 4.93000
• Density: 0.87
• LogP: 3.84860
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 7
• Exact Mass: 179.167399674
• Heavy Atom Count: 13
• Complexity: 106

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-n-Octylpyrrole >95.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCN1C=CC=C1

Technology Process of 1-n-Octylpyrrole

There total 6 articles about 1-n-Octylpyrrole 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: 90.0%

pyrrole (109-97-7,30604-81-0) + 1-bromo-octane (111-83-1) → 1-octyl-1H-pyrrole (50966-65-9)

Guidance literature:

With potassium hydroxide; PEG-400-Et₂; In water; benzene; at 30 ℃; for 2h;

DOI:10.1246/bcsj.56.280

Reference yield: 80.0%

pyrrole (109-97-7,30604-81-0) + n-chlorooctane (111-85-3) → 1-octyl-1H-pyrrole (50966-65-9)

Guidance literature:

With tetraethylammonium tosylate; In N,N-dimethyl-formamide; electroreduction;

DOI:10.1246/cl.1986.425

Reference yield: 59.0%

1,4-dihydroxybut-2-yne (110-65-6) + n-Octylamine (111-86-4) → 1-octyl-1H-pyrrole (50966-65-9)

Guidance literature:

dichlorotris(triphenylphosphine)ruthenium(II); In 1,4-dioxane; at 150 ℃; for 5h;

DOI:10.1246/bcsj.60.3456

upstream raw materials:

1,4-dihydroxybut-2-yne

n-Octylamine

pyrrole

n-chlorooctane

Refernces

• 1、 Zamora, Rosario,Gallardo, Emerenciana,Hidalgo, Francisco J.. "Amine degradation by 4,5-epoxy-2-decenal in model systems". . p. 2398 - 2404. Retrieved 2007/10/03.
• 2、 Tsuji, Yasushi,Yokoyama, Yasuharu,Huh, Keun-Tae,Watanabe, Yoshihisa. "Ruthenium Complex-Catalyzed N-Heterocyclization. Syntheses of N-Substituted Pyrroles and Pyrrolidines from 1,4-Diols and Primary Amines". . p. 3456 - 3458. Retrieved 2007/10/02.