3-Butoxypropionitrile

Base Information

• Chemical Name: 3-Butoxypropionitrile
• CAS No.: 6959-71-3
• Molecular Formula: C7H13NO
• Molecular Weight: 127.186
• Hs Code.: 29269090
• European Community (EC) Number: 230-153-0
• NSC Number: 65452
• UNII: TTU64QM74D
• DSSTox Substance ID: DTXSID8064519
• Nikkaji Number: J35.374D
• Wikidata: Q72513989
• Mol file: 6959-71-3.mol

Synonyms:Propionitrile, 3-butoxy-;3-Butoxypropannitril;3-Butoxypropannitril [Czech];3-Butoxypropionitrile;4-03-00-00709 (Beilstein Handbook Reference);BRN 1747904;AI3-08628;NSC 65452;beta-Butoxy propionitrile;3-Butoxypropiononitrile;

Chemical Property of 3-Butoxypropionitrile

Chemical Property:

• Vapor Pressure: 0.147mmHg at 25°C
• Refractive Index: n20/D 1.4205(lit.)
• Boiling Point: 215.576 °C at 760 mmHg
• Flash Point: 88.201 °C
• PSA: 33.02000
• Density: 0.884 g/cm³
• LogP: 1.71678
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 127.099714038
• Heavy Atom Count: 9
• Complexity: 92.3

Purity/Quality:

≥98.0% ^*data from raw suppliers

3-Butoxypropionitrile ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCOCCC#N

Technology Process of 3-Butoxypropionitrile

There total 4 articles about 3-Butoxypropionitrile 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: 97.0%

acrylonitrile (107-13-1,25014-41-9) + butan-1-ol (71-36-3) → 3-butoxypropanenitrile (6959-71-3)

Guidance literature:

With potassium tert-butylate; In neat (no solvent); at 20 ℃; for 0.333333h; Inert atmosphere;

DOI:10.1002/asia.201901647

Reference yield:

3-Methoxypropionitrile (110-67-8) + sodium butanolate (2372-45-4) → 3-butoxypropanenitrile (6959-71-3)

Guidance literature:

With butan-1-ol;

Reference yield:

n-butyl formate (592-84-7) + 3-Hydroxypropionitrile (109-78-4) → 3-butoxypropanenitrile (6959-71-3)

Guidance literature:

With sodium butanolate; benzene;

upstream raw materials:

3-Methoxypropionitrile

sodium butanolate

acrylonitrile

butan-1-ol

Downstream raw materials:

3-butoxypropylamine

butan-1-ol

n-Butyloxypropionsaeuremethylester

2-(2-butoxyethyl)pyridine

Refernces

• 1、 Lee, Ansoo,Betori, Rick C.,Crane, Erika A.,Scheidt, Karl A.. "An Enantioselective Cross-Dehydrogenative Coupling Catalysis Approach to Substituted Tetrahydropyrans". supporting information. p. 6212 - 6216. Retrieved 2018/05/14.
• 2、 Rao, H. Surya Prakash,Desai, Avinash. "Synthesis and fluorescence studies on menthol-coumarin conjugates". . p. 514 - 524. Retrieved 2015/07/07.