Sebaconitrile

Base Information

• Chemical Name: Sebaconitrile
• CAS No.: 1871-96-1
• Deprecated CAS: 72007-50-2
• Molecular Formula: C10H16 N2
• Molecular Weight: 164.25
• Hs Code.: 29269095
• European Community (EC) Number: 217-494-0
• NSC Number: 39461
• UNII: 6S84VV9MLG
• DSSTox Substance ID: DTXSID8062028
• Nikkaji Number: J48.393A
• Wikidata: Q36433527
• Mol file: 1871-96-1.mol

Synonyms:Sebaconitrile;Decanedinitrile;1871-96-1;1,8-Dicyanooctane;Octamethylene dicyanide;Oktamethylendikyanid;Oktamethylendikyanid [Czech];EINECS 217-494-0;NSC 39461;BRN 1750739;6S84VV9MLG;AI3-08103;NSC-39461;4-02-00-02089 (Beilstein Handbook Reference);Octane-1,8-dicarbonitrile;octamethylendicyanid;MFCD00019900;Sebacic acid dinitrile;WLN: NC8CN;UNII-6S84VV9MLG;SCHEMBL820074;DTXSID8062028;BAA87196;NSC39461;AKOS009031604;LS-144695;CS-0196920;FT-0693917;S0029;EN300-19662;D92215;W-107773;Q36433527

Chemical Property of Sebaconitrile

Chemical Property:

• Appearance/Colour: Clear, colorless.
• Vapor Pressure: 0.000152mmHg at 25°C
• Melting Point: 7 ºC
• Refractive Index: n20/D 1.447
• Boiling Point: 199-200 °C(lit.)
• Flash Point: >230℉
• PSA: 47.58000
• Density: 0.915
• LogP: 3.15436
• Storage Temp.: Store below +30°C.
• Water Solubility.: Insoluble in water
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 164.131348519
• Heavy Atom Count: 12
• Complexity: 157

Purity/Quality:

98% ^*data from raw suppliers

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

Safty Information:

• Hazard Codes: T
• Statements: 25-36/37/38
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CCCCC#N)CCCC#N

Technology Process of Sebaconitrile

There total 31 articles about Sebaconitrile 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: 99.0%

1,10-Decanediol (112-47-0) → sebaconitrile (1871-96-1)

Guidance literature:

With ammonium hydroxide; iodine; at 60 ℃; for 24h;

DOI:10.1055/s-2005-868511

Reference yield: 91.0%

1,10-decanedioic acid (111-20-6,26776-29-4) → sebaconitrile (1871-96-1)

Guidance literature:

With ammonia; zinc(II) oxide; at 300 ℃;

Reference yield: 90.0%

diaminodecane (646-25-3) → sebaconitrile (1871-96-1)

Guidance literature:

With potassium hydroxide; In water; tert-butyl alcohol; at 40 ℃; for 4h; electrolysis at a Ni(OH)2 anode and a steel cathode, current - 2 A, cell voltage - 2.0 V;

DOI:10.1055/s-1982-29721

upstream raw materials:

Ketene

sebacamide

1,10-decanedioic acid

9-cyanononanoic acid

Downstream raw materials:

diaminodecane

decane-1,10-dithiol

9-cyano-nonanamide oxime

decanediamide oxime

Refernces

• 1、 Chen, Hua,Fu, Haiyan,Ji, Li,Li, Ruixiang,Nie, Xufeng,Zheng, Yanling. "Acceptorless dehydrogenation of amines to nitriles catalyzed by N-heterocyclic carbene-nitrogen-phosphine chelated bimetallic ruthenium (II) complex". . p. 378 - 385. Retrieved 2020/10/02.
• 2、 -. "Corresponding amine nitrile and method of manufacturing thereof". . . Retrieved 2018/07/15.