3,3-Diethoxypropanenitrile

Base Information

• Chemical Name: 3,3-Diethoxypropanenitrile
• CAS No.: 2032-34-0
• Molecular Formula: C7H13NO2
• Molecular Weight: 143.186
• Hs Code.: 29269095
• European Community (EC) Number: 217-988-6
• DSSTox Substance ID: DTXSID70174207
• Nikkaji Number: J208.284E
• Wikidata: Q72469016
• Mol file: 2032-34-0.mol

Synonyms:3,3-Diethoxypropanenitrile;2032-34-0;3,3-Diethoxypropionitrile;Propanenitrile, 3,3-diethoxy-;3,3-Diethoxypropiononitrile;1,1-Diethoxy-2-cyanoethane;Cyanoacetaldehyde Diethyl Acetal;Cyanoacetaldehyde diethylacetal;EINECS 217-988-6;MFCD00040558;3,3-diethoxy-propionitrile;cyanacetaldehyde diethylacetal;Cyan-acetaldehyd-diathylacetal;SCHEMBL271779;cyan-acetaldehyde diethyl-acetal;3,3-bis(ethyloxy)propanenitrile;DTXSID70174207;3,3-Diethoxypropionitrile, 95%;Malonaldehydenitrile diethyl acetal;Acetaldehyde, cyano-, diethyl acetal;AKOS015916444;CS-W016415;AS-41765;SY023158;C1178;FT-0606109;EN300-81699;A814436;J-013214

Chemical Property of 3,3-Diethoxypropanenitrile

Chemical Property:

• Appearance/Colour: Clear yellow to brownish liquid
• Vapor Pressure: 0.0508mmHg at 25°C
• Melting Point: 82-84 °C
• Refractive Index: n20/D 1.415(lit.)
• Boiling Point: 235.17 °C at 760 mmHg
• Flash Point: 83.889 °C
• PSA: 42.25000
• Density: 0.951 g/cm³
• LogP: 1.29918
• Storage Temp.: Store below +30°C.
• Solubility.: 32g/l
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 143.094628657
• Heavy Atom Count: 10
• Complexity: 110

Purity/Quality:

97% ^*data from raw suppliers

3,3-Diethoxypropionitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCOC(CC#N)OCC
• Uses: 3,3-Diethoxypropionitrile is a propionitrile derivative used in the preparation of various biologically active compounds such as p38α mitogen-activated protein kinase inhibitors. 3,3-Diethoxypropionitrile may be used in the synthesis of 2-(2,2-diethoxy-ethyl)-pyridine, via [2+2+2]-cycloaddition reaction. It may be used in the synthesis of cyanomalondialdehyde.

Technology Process of 3,3-Diethoxypropanenitrile

There total 14 articles about 3,3-Diethoxypropanenitrile 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:

diethyl sulfate (64-67-5) + 3-hydroxyacrylonitrile sodium salt (76064-23-8) → 3-ethoxyacrylonitrile (61310-53-0) + 3,3-bis(ethyloxy)propanenitrile (2032-34-0)

Guidance literature:

With tetrabutylammomium bromide; triethylamine; In acetonitrile; at 40 ℃; for 10h; Temperature; Reagent/catalyst;

Reference yield:

3,3-diethoxypropionic amide (41365-74-6) → 3-ethoxyacrylonitrile (61310-53-0) + 3,3-bis(ethyloxy)propanenitrile (2032-34-0)

Guidance literature:

With phosphorus pentoxide; triethylamine; benzene;

DOI:10.1111/j.1447-0756.2000.tb01325.x

Reference yield:

ISOXAZOLE (288-14-2) + diethyl sulfate (64-67-5) → 3-ethoxyacrylonitrile (61310-53-0) + 3,3-bis(ethyloxy)propanenitrile (2032-34-0)

Guidance literature:

With sodium hydroxide; ethanol;

DOI:10.1021/jo01353a027

upstream raw materials:

ISOXAZOLE

diethyl sulfate

propiolonitrile

sodium ethanolate

Downstream raw materials:

2,4-diaminopyrimidine

2-thiocytosine

3-(2,4-dinitro-phenylhydrazono)-propionitrile

Cytosine