3-(2-Oxocyclododecyl)propanenitrile

Base Information

• Chemical Name: 3-(2-Oxocyclododecyl)propanenitrile
• CAS No.: 62940-04-9
• Molecular Formula: C15H25 N O
• Molecular Weight: 235.37
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID80379367
• Mol file: 62940-04-9.mol

Synonyms:3-(2-oxocyclododecyl)propanenitrile;62940-04-9;EDTADISODIUMCUPRICSALT;DTXSID80379367;HMS1661H07;CCG-41008;FT-0613584;J-510545;SR-01000631114-1;BRD-A79941412-001-01-8

Chemical Property of 3-(2-Oxocyclododecyl)propanenitrile

Chemical Property:

• Vapor Pressure: 1.93E-06mmHg at 25°C
• Melting Point: 60oC
• Boiling Point: 394.8oC at 760 mmHg
• Flash Point: 192.5oC
• PSA: 40.86000
• Density: 0.916g/cm3
• LogP: 4.39008
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 235.193614421
• Heavy Atom Count: 17
• Complexity: 263

Purity/Quality:

98%min ^*data from raw suppliers

3-(2-OXOCYCLODODECYL)PROPANENITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCCCCC(=O)C(CCCC1)CCC#N

Technology Process of 3-(2-Oxocyclododecyl)propanenitrile

There total 4 articles about 3-(2-Oxocyclododecyl)propanenitrile 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: 86.0%

cyclododecanone (830-13-7) + acrylonitrile (107-13-1,25014-41-9) → 3-(2-oxocyclododecyl)propanenitrile (62940-04-9)

Guidance literature:

With cyclohexylamine; acetic acid; hydroquinone; at 120 - 200 ℃;

Reference yield:

cyclododecanone (830-13-7) → 3-(2-oxocyclododecyl)propanenitrile (62940-04-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 92 percent / toluene-p-sulphonic acid / benzene / 20 h / Heating

2: 2) acetic acid / 1) MeOH, 17 h, reflux 2) 1 h, reflux

With toluene-4-sulfonic acid; acetic acid; In benzene;

Reference yield:

N-cyclododecylidenebenzylamine (130898-24-7) + acrylonitrile (107-13-1,25014-41-9) → 3-(2-oxocyclododecyl)propanenitrile (62940-04-9)

Guidance literature:

With acetic acid; Yield given. Multistep reaction; 1) MeOH, 17 h, reflux 2) 1 h, reflux;

upstream raw materials:

2-oxo-cyclododecanecarboxylic acid methyl ester

acrylonitrile

cyclododecanone

N-cyclododecylidenebenzylamine

Downstream raw materials:

β-(2-oxocyclododecyl)-propionic acid

5,6,7,8,9,10,11,12,13,14-decahydrocyclododecapyridine

bicyclo[10.3.0]pentadec-1⁽¹²⁾-en-13-one