3-Butenenitrile

Base Information

• Chemical Name: 3-Butenenitrile
• CAS No.: 109-75-1
• Molecular Formula: C4H5N
• Molecular Weight: 67.0904
• Hs Code.: 2926 90 70
• European Community (EC) Number: 203-701-1
• NSC Number: 2583
• UNII: 527U1WJJ18
• DSSTox Substance ID: DTXSID6021905
• Nikkaji Number: J2.438D
• Wikipedia: Allyl_cyanide
• Wikidata: Q1321290
• Metabolomics Workbench ID: 44819
• Mol file: 109-75-1.mol

Synonyms:3-butenenitrile;allyl cyanide;allylnitrile

Chemical Property of 3-Butenenitrile

Chemical Property:

• Appearance/Colour: Clear colourless to yellow liquid
• Vapor Pressure: 16.3mmHg at 25°C
• Melting Point: -87 °C
• Refractive Index: n20/D 1.406
• Boiling Point: 119 °C at 760 mmHg
• Flash Point: 23.9 °C
• PSA: 23.79000
• Density: 0.807 g/cm³
• LogP: 1.08608
• Storage Temp.: Store at +2°C to +8°C.
• Water Solubility.: Not miscible in water.
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 67.042199164
• Heavy Atom Count: 5
• Complexity: 65

Purity/Quality:

99.9% ^*data from raw suppliers

Allyl Cyanide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 10-21-23/25-36/38
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Nitrogen Compounds -> Nitriles
• Canonical SMILES: C=CCC#N
• Uses: Allyl cyanide is used as an anti-microbial. It is also used as pharmaceutical intermediates.

Technology Process of 3-Butenenitrile

There total 70 articles about 3-Butenenitrile 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: 7.0%

N2-<(E)-2-Propenyliden>glycinnitril → pyrrole (109-97-7,30604-81-0) + (Z)-2-butenenitrile (1190-76-7,627-26-9) + crotononitrile (4786-20-3,627-26-9) + but-3-enenitrile (109-75-1)

Guidance literature:

at 650 ℃; under 0.2 Torr; Product distribution; Irradiation;

DOI:10.1002/hlca.19870700424

Reference yield:

potassium cyanide (151-50-8) + 3-chloroprop-1-ene (107-05-1) → 2-methylbutanedioic acid (498-21-5,636-60-2) + but-3-enenitrile (109-75-1)

Guidance literature:

With water;

Reference yield:

cyclopropyl isocyanide (58644-53-4) → but-2-enenitrile (4786-20-3,627-26-9) + but-3-enenitrile (109-75-1) + cyclopropropanecarbonitrile (5500-21-0)

Guidance literature:

at 999.84 ℃; under 0.0750075 Torr; Gas phase;

DOI:10.1039/b924574j

upstream raw materials:

oxirane

acetonitrile

pyridine

4-Chlorobutyronitrile

Downstream raw materials:

(Z)-2-butenenitrile

crotononitrile

2-cyclopropylacetonitrile

methyl but-3-enoate

Refernces

• 1、 Gordon et al.. "-". . p. 698. Retrieved 1963.
• 2、 Brent et al.. "-". . p. 135. Retrieved 1970.
• 3、 Lynn,J.W. et al.. "-". . p. 4300 - 4303. Retrieved 1961.
• 4、 -. "2 - ((4R, 6R) - 6-aminomethyl-ethyl -2,2-dimethyl -1,3-dioxane-4-yl) acetate simple method for preparing". Paragraph 0050-0052. . Retrieved 2017/02/28.