3-Methylbutanenitrile

Base Information

• Chemical Name: 3-Methylbutanenitrile
• CAS No.: 625-28-5
• Molecular Formula: C5H9 N
• Molecular Weight: 83.1332
• Hs Code.: 29269095
• European Community (EC) Number: 210-884-1
• NSC Number: 148363
• UNII: N2G72X091L
• DSSTox Substance ID: DTXSID0021620
• Nikkaji Number: J6.858F
• Wikidata: Q24763442
• ChEMBL ID: CHEMBL3186839
• Mol file: 625-28-5.mol

Synonyms:Isovaleronitrile(6CI,7CI,8CI); 1-Cyano-2-methylpropane; 3-Methylbutanenitrile;3-Methylbutyronitrile; Isobutyl cyanide; Isopentane nitrile; NSC 148363

Chemical Property of 3-Methylbutanenitrile

Chemical Property:

• Vapor Pressure: 11.2mmHg at 25°C
• Melting Point: -100.8°C
• Refractive Index: n20/D 1.393(lit.)
• Boiling Point: 128-130 ºC (730 mmHg)
• Flash Point: 83 ºF
• PSA: 23.79000
• Density: 0.795
• LogP: 1.55608
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 83.073499291
• Heavy Atom Count: 6
• Complexity: 65.3

Purity/Quality:

98%min ^*data from raw suppliers

Isovaleronitrile >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 10-22-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)CC#N
• Uses: Isovaleronitrile was used in the synthesis of a new type of nitrilase, arylacetonitrilase by Alcaligenes faecalis JM3 cells.

Technology Process of 3-Methylbutanenitrile

There total 91 articles about 3-Methylbutanenitrile 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: 94.0%

isobutylamide (541-46-8) → Isovaleronitrile (625-28-5)

Guidance literature:

With lead acetate; In dichloromethane; for 12h; Reflux;

DOI:10.1016/j.mcat.2020.111313

Reference yield: 89.0%

L-leucine (61-90-5,21675-61-6,25248-98-0,70-45-1) → Isovaleronitrile (625-28-5)

Guidance literature:

With ammonium bromide; In methanol; water; Electrochemical reaction;

DOI:10.1002/ejoc.201403112

Reference yield: 88.0%

isovaleraldehyde (590-86-3) → Isovaleronitrile (625-28-5)

Guidance literature:

isovaleraldehyde; With hydroxylamine hydrochloride; sodium hydroxide; In water; at 70 ℃;

With copper diacetate; hydrazine; In acetonitrile; at 90 ℃; for 0.5h; Temperature;

upstream raw materials:

3-methylbutyric acid

potassium thioacyanate

1-amino-3-methylbutane

i-Amyl alcohol

Downstream raw materials:

4-methyl-2-pentanone

phloroisovalerophenone

3-methyl-1-(2,4,6-trihydroxy-3-isopentylphenyl)butan-1-one

1-[2,4,6-trihydroxy-3-methylphenyl]isopentan-1-one