Hexanenitrile

Base Information

• Chemical Name: Hexanenitrile
• CAS No.: 628-73-9
• Molecular Formula: C6H11 N
• Molecular Weight: 97.16
• European Community (EC) Number: 211-052-0,268-081-7
• NSC Number: 1076
• UNII: S1XKP5498P
• DSSTox Substance ID: DTXSID0060858
• Nikkaji Number: J6.881K
• Wikidata: Q27288465
• Mol file: 628-73-9.mol

Synonyms:HEXANENITRILE;Capronitrile;628-73-9;Hexanonitrile;n-Capronitrile;Pentyl cyanide;1-Cyanopentane;Tricapronile;n-Amyl cyanide;n-hexanenitrile;Nitriles, C6-12;Hexane nitrile;n-Pentyl cyanide;NSC 1076;EINECS 211-052-0;BRN 1633601;UNII-S1XKP5498P;AI3-28396;S1XKP5498P;68002-67-5;NSC-1076;EINECS 268-081-7;Hexanenitrile--d3;4-02-00-00930 (Beilstein Handbook Reference);Amyl Cyanide;n-Caproic nitrile;Hexanenitrile, 98%;1219805-03-4;Nitriles, C6-1-2;WLN: NC5;DTXSID0060858;NSC1076;MFCD00001979;AKOS000158157;LS-75141;FT-0623444;H0102;D90798;Q27288465

Chemical Property of Hexanenitrile

Chemical Property:

• Vapor Pressure: 1.96mmHg at 25°C
• Melting Point: ?80 ºC(lit.)
• Refractive Index: n20/D 1.406(lit.)
• Boiling Point: 164.5 ºC at 760 mmHg
• Flash Point: 43 ºC
• PSA: 23.79000
• Density: 0.809
• LogP: 2.09028
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 97.089149355
• Heavy Atom Count: 7
• Complexity: 67.5

Purity/Quality:

99.90% ^*data from raw suppliers

Hexanenitrile >97.0%(GC) ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: UVCB,Nitrogen Compounds -> Nitriles
• Canonical SMILES: CCCCCC#N

Technology Process of Hexanenitrile

There total 95 articles about Hexanenitrile 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: 100.0%

Caproamide (628-02-4) → hexanenitrile (628-73-9)

Guidance literature:

Caproamide; With trichlorophosphate; triethylamine; In propyl cyanide; at 20 ℃; for 4h;

With water; In propyl cyanide; for 0.666667h; Product distribution / selectivity;

Reference yield: 99.0%

hexan-1-ol (111-27-3) → hexanenitrile (628-73-9)

Guidance literature:

With ammonia; at 190 ℃; Inert atmosphere;

DOI:10.1039/c8cy01799a

Reference yield: 98.0%

hexanal (66-25-1) → hexanenitrile (628-73-9)

Guidance literature:

With ammonium iodide; In dimethyl sulfoxide; at 20 ℃; for 5.5h; Electrolysis;

DOI:10.1007/s11426-015-5331-z

upstream raw materials:

pyridine

Caproamide

benzenesulfonyl chloride

propene

Downstream raw materials:

1-(2,4,6-trihydroxyphenyl)hexan-1-one

2,4-dimethyl-6-hexanoyl-resorcinol

1-(2,4,6-trihydroxy-3-methyl-phenyl)-hexan-1-one

n-pentyl methyl ketone

Refernces

• 1、 O'Brien, Richard A.,West, Christy Wheeler,Hollingsworth, Brian E.,Stenson, Alexandra C.,Henderson, Codey B.,Mirjafari, Arsalan,Mobarrez, Niloufar,West, Kevin N.,Mattson, Kaila M.,Salter, E. Alan,Wierzbicki, Andrzej,Davis Jr., James H.. "A simple and rapid route to novel tetra(4-thiaalkyl)ammonium bromides". . p. 24612 - 24617. Retrieved 2013.
• 2、 -. "Method for dehydrating primary amide into nitriles under catalysis of cobalt". Paragraph 0099-0101. . Retrieved 2021/06/21.
• 3、 ULUDAG, Nesimi,GIDEN, Ozge NUR. "A new reagent for efficient synthesis of nitriles from aldoximes using methoxymethyl bromide". . p. 993 - 998. Retrieved 2021/02/05.