3-(Octylamino)propionitrile

Base Information

• Chemical Name: 3-(Octylamino)propionitrile
• CAS No.: 29504-89-0
• Molecular Formula: C11H22N2
• Molecular Weight: 182.309
• Hs Code.: 2926909090
• European Community (EC) Number: 249-669-2
• UNII: 6UF63IQW5X
• DSSTox Substance ID: DTXSID80183704
• Nikkaji Number: J134.435H
• Wikidata: Q83054520
• Mol file: 29504-89-0.mol

Synonyms:3-(Octylamino)propionitrile;29504-89-0;3-(Octylamino)propanenitrile;Propanenitrile, 3-(octylamino)-;3-(Octylamino)propiononitrile;6UF63IQW5X;EINECS 249-669-2;AI3-20447;3-Octylaminopropionitrile;3-(Octylamino)propanitrile;UNII-6UF63IQW5X;SCHEMBL3167746;3-(Octylamino)propanenitrile #;DTXSID80183704;N-(2-CYANOETHYL)OCTYLAMINE;MFCD00060313;AKOS009026906;FS-3950;FT-0638857;A819940;J-017550

Chemical Property of 3-(Octylamino)propionitrile

Chemical Property:

• Vapor Pressure: 0.00198mmHg at 25°C
• Refractive Index: 1.445
• Boiling Point: 291.1 °C at 760 mmHg
• Flash Point: 129.9 °C
• PSA: 35.82000
• Density: 0.858 g/cm³
• LogP: 3.24108
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 182.178298710
• Heavy Atom Count: 13
• Complexity: 134

Purity/Quality:

98%min ^*data from raw suppliers

3-(Octylamino)propionitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCNCCC#N

Technology Process of 3-(Octylamino)propionitrile

There total 2 articles about 3-(Octylamino)propionitrile 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:

n-Octylamine (111-86-4) + diethylamine (109-89-7) → N-octyl-β-alanine nitrile (29504-89-0)

Guidance literature:

With [ruthenium(II)(η⁶-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]₂; dioleoylphosphatidylethanolamine; potassium carbonate; In toluene; at 100 ℃; for 20h; Catalytic behavior; Inert atmosphere; Autoclave;

DOI:10.1007/s11243-021-00456-6

Reference yield:

n-Octylamine (111-86-4) + acrylonitrile (107-13-1,25014-41-9) → N-octyl-β-alanine nitrile (29504-89-0)

Guidance literature:

zuletzt Erwaermen auf dem Dampfbad;

DOI:10.1021/ja01178a023

Reference yield:

N-octyl-β-alanine nitrile (29504-89-0) → N-octyl-propanediyldiamine (7173-57-1)

Guidance literature:

With ethanol; ammonia; nickel; at 120 ℃; under 55163.1 Torr; Hydrogenation;

DOI:10.1021/ja01178a023

upstream raw materials:

n-Octylamine

acrylonitrile

diethylamine

Downstream raw materials:

N-octyl-propanediyldiamine

Refernces