3-(tert-BUTYLAMINO)PROPIONITRILE

Base Information

• Chemical Name: 3-(tert-BUTYLAMINO)PROPIONITRILE
• CAS No.: 21539-53-7
• Molecular Formula: C₇H₁₄N₂
• Molecular Weight: 126.202
• Hs Code.: 2926909090
• European Community (EC) Number: 674-050-2
• DSSTox Substance ID: DTXSID00373786
• Nikkaji Number: J539.069I
• Wikidata: Q82162116
• Mol file: 21539-53-7.mol

Synonyms:3-(tert-BUTYLAMINO)PROPIONITRILE;21539-53-7;3-(tert-butylamino)propanenitrile;Propanenitrile,3-[(1,1-dimethylethyl)amino]-;N-tert-butyl-cyanoethylamine;Propanenitrile, 3-[(1,1-dimethylethyl)amino]-;3-(t-butylamino)propionitrile;SCHEMBL2389992;N-tertiary-butyl cyanoethylamine;DTXSID00373786;3-(tert-butylamino)-propionitrile;DGXPYBHONIFYLU-UHFFFAOYSA-N;4-Hydroxy-4-benzyloxy benzaldehyde;WAA53953;MFCD00045637;AKOS005188327;FS-3944;BP-10837;CS-0204940;FT-0638126;3-(tert-Butylamino)propanenitrile, AldrichCPR;EN300-54303;E85315;A815460;Z381045604

Chemical Property of 3-(tert-BUTYLAMINO)PROPIONITRILE

Chemical Property:

• Vapor Pressure: 0.266mmHg at 25°C
• Refractive Index: 1.431
• Boiling Point: 204.2 °C at 760 mmHg
• PKA: 8.27±0.38(Predicted)
• Flash Point: 77.3 °C
• PSA: 35.82000
• Density: 0.862 g/cm³
• LogP: 1.67908
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 126.115698455
• Heavy Atom Count: 9
• Complexity: 113

Purity/Quality:

98%min ^*data from raw suppliers

3-(tert-Butylamino)propionitrile 99% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 20/21/22-36/37/38-22
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)NCCC#N

Technology Process of 3-(tert-BUTYLAMINO)PROPIONITRILE

There total 6 articles about 3-(tert-BUTYLAMINO)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: 90.0%

tert-butylamine (75-64-9) + acrylonitrile (107-13-1,25014-41-9) → N-tert-butyl-β-alanine nitrile (21539-53-7)

Guidance literature:

With 2C₂H₃O₂^(1-)*Pd⁽²⁺⁾*3Na⁽¹⁺⁾*C₁₈H₁₂O₉PS₃^(3-); glycerol; at 100 ℃; for 2h; Schlenk technique; Inert atmosphere;

DOI:10.1002/adsc.201300753

Reference yield: 56.0%

t-butyl-3-N-chloroaminopropionitrile (1104196-24-8) → N-tert-butyl-β-alanine nitrile (21539-53-7) + 1-tert-butylaziridine-2-carbonitrile (32063-84-6,35216-52-5)

Guidance literature:

With potassium tert-butylate; In tetrahydrofuran; at -60 ℃; Inert atmosphere;

DOI:10.3987/COM-08-S(N)115

Reference yield:

tert-butylamine (75-64-9) + acrylonitrile (107-13-1,25014-41-9) → N-tert-butyl-β-alanine nitrile (21539-53-7) + 3,3'-tert-butylimino-di-propionitrile (99190-38-2)

Guidance literature:

With acetic acid;

DOI:10.1021/ja01597a049

upstream raw materials:

acetic acid

tert-butylamine

acrylonitrile

water

Downstream raw materials:

N-tert-butyl-propane-1,3-diamine

Refernces

• 1、 Zhang, Shuguo,Wei, Yudan,Yin, Shuangfeng,Au, Chak-Tong. "Solid sodium stannate as a high-efficiency superbase catalyst for anti-Markovnikov hydroamination and hydroalkoxylation of electron-deficient olefins under mild conditions". . p. 712 - 716. Retrieved 2013/01/09.
• 2、 Jenner, Gerard,Gacem, Badra. "High-pressure effect on organic reactions in fluorophobic media". . p. 265 - 270. Retrieved 2007/10/03.