3-Aminobutanenitrile

Base Information

• Chemical Name: 3-Aminobutanenitrile
• CAS No.: 16750-40-6
• Deprecated CAS: 108008-04-4
• Molecular Formula: C4H8 N2
• Molecular Weight: 84.1209
• DSSTox Substance ID: DTXSID40903768
• Mol file: 16750-40-6.mol

Synonyms:3-aminobutanenitrile;16750-40-6;3-aminobutyronitrile;Butanenitrile, 3-amino-;2-cyano-1-methylethylamine;679808-74-3;3-Amino-butyronitrile;(R)-3-Aminobutanenitrile;Butyronitrile, 3-amino-;.beta.-Aminobutyronitrile;MFCD12197314;beta-Aminobutyronitrile;NoName_4511;DTXSID40903768;PPBSMPOYVPZOFM-UHFFFAOYSA-N;AKOS010135585;SB44698;SY294704;EN300-59896;(S)-3-aminobutanenitrile,679808-74-3 - EBuyChem.com

Chemical Property of 3-Aminobutanenitrile

Chemical Property:

• Boiling Point: 186 °C
• PKA: 7.18±0.10(Predicted)
• PSA: 49.81000
• Density: 0.91565 g/cm3
• LogP: 0.94758
• XLogP3: -0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 84.068748264
• Heavy Atom Count: 6
• Complexity: 68.9

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CC#N)N

Technology Process of 3-Aminobutanenitrile

There total 10 articles about 3-Aminobutanenitrile 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: 39.0%

but-2-enenitrile (4786-20-3,627-26-9) → (+-)-3-amino-butyronitrile (16750-40-6)

Guidance literature:

With ammonium hydroxide; at 170 ℃; for 20h;

DOI:10.1021/jo800074k

Reference yield:

ammonium hydroxide + but-3-enenitrile (109-75-1) → (+-)-3-amino-butyronitrile (16750-40-6) + crotononitrile (4786-20-3,627-26-9)

Guidance literature:

at 75 ℃;

Reference yield:

N-(2-cyano-1-methylethyl)-4-nitro-benzenesulfonamide → (+-)-3-amino-butyronitrile (16750-40-6)

Guidance literature:

With potassium carbonate; phenylmethanethiol; In dimethyl sulfoxide; acetonitrile; at 50 ℃; for 3h;

DOI:10.1016/S0040-4039(97)01157-X

upstream raw materials:

but-2-enenitrile

but-3-enenitrile

Downstream raw materials:

but-2-enenitrile

(Z)-2-butenenitrile

crotononitrile

β-aminobutyric acid hydrochloride