7027-11-4

Basic information

• Product Name: 5-oxo-1,3,3-trimethyl-cyclohexanecarbonitril
• Synonyms: 3,3,5-trimethyl-5-cyanocyclohexanone;5-oxo-1,3,3-trimethyl-cyclohexanecarbonitril;5-oxo-1,3,3-trimethylcyclohexanecarbonitrile;1,3,3-TRIMETHYL-5-OXO-CYCLOHEXANECARBONITRILE;Cyclohexancarbonitril, 1,3,3-trimethyl-5-oxo-;3-cyano-3,5,5-trimethylcyclohexanone;1,3,3-Trimethyl-5-oxo-1-cyclohexanecarbonitrile;1,3,3-Trimethyl-5-oxocyclohexane-1-carbonitrile
• CAS NO: 7027-11-4
• Molecular Formula: C₁₀H₁₅NO
• Molecular Weight: 165.2322
• EINECS: 411-490-4
• Mol File: 7027-11-4.mol
• Article Data: 20

Chemical Properties

• Melting Point: 66-67 °C
• Boiling Point: 677.2°C at 760 mmHg
• Flash Point: 363.3°C
• Appearance: /
• Density: 1.53g/cm³
• Vapor Pressure: 3.4E-18mmHg at 25°C
• Refractive Index: 1.701
• Water Solubility: 4.76g/L at 20℃
• Stability: Incompatible with strong oxidizing agents.
• CAS DataBase Reference: 5-oxo-1,3,3-trimethyl-cyclohexanecarbonitril(CAS DataBase Reference)
• NIST Chemistry Reference: 5-oxo-1,3,3-trimethyl-cyclohexanecarbonitril(7027-11-4)
• EPA Substance Registry System: 5-oxo-1,3,3-trimethyl-cyclohexanecarbonitril(7027-11-4)

Safety Data

• Hazard Codes: Xn
• Statements: 22-43-48/22-52/53
• Safety Statements: 36/37-61
• Hazardous Substances Data: 7027-11-4(Hazardous Substances Data)

Usage

Flammability and Explosibility

Nonflammable

InChI:InChI=1/C20H18Cl2N4O3S2/c21-16-4-1-15(18(22)11-16)12-23-25-20-24-19(13-30-20)14-2-5-17(6-3-14)31(27,28)26-7-9-29-10-8-26/h1-6,11-13H,7-10H2,(H,24,25)

Upstream product

• 78-59-1 3,5,5-Trimethylcyclohex-2-en-1-one 
• 72641-12-4 3-cyano-3,5,5-trimethyl cyclohexane 
• 1941-30-6 tetra-n-propylammonium bromide 
• 71-91-0 tetraethylammonium bromide 
• 86119-84-8 phosphoric acid 
• 13435-20-6 tetraethylammoniumcyanide 
• 74-90-8 hydrogen cyanide 
• 5804-85-3 diethylaluminium cyanide 
• 119072-55-8 tert-butylisonitrile 
• 151-50-8 potassium cyanide 

Downstream Products

• 93257-33-1 3-methoxycarbonyl-3,5,5-trimethylcyclohexanone 
• 72641-05-5 5-hydroxy-1,3,3-trimethylcyclohexanecarbonitrile 
• 850559-48-7 1,3,3-trimethyl-5-oxo-cyclohexane-carboxylic acid amide 
• 2855-13-2 3-aminomethyl-3,5,5-trimethylcyclohexylamine 
• 1363404-78-7 C₁₂H₂₆N₂ 
• 91057-32-8 1,5,5-trimethyl-3-oxo-1-cyclohexylcarboxylic acid 
• 1321999-34-1 (3,3-difluoro-1,5,5-trimethyl-cyclohexyl)-methylamine 
• 1321999-43-2 C₁₆H₂₁NO₂ 
• 1321999-44-3 C₁₆H₂₀ClNO₂ 

Relevant articles and documents

STEREOCHIMIE-LV. ETUDE CINETIQUE DE L'HYDROCYANATION D'ENONES CYCLIQUES

Kinetics of hydrocyanation of various enones are reported.The different behaviour of testosterone and 19-nor-testosterone towards hydrocyanation is explained by a slower partial rate factor on the α-face of testosterone.

Method for preparing IPDI (isophorone diisocyanate)

The invention discloses a method for preparing IPDI (isophorone diisocyanate). The method comprises the following steps: (1) isophorone and hydrogen cyanide are subjected to a reaction in the presenceof a catalyst to obtain isophorone nitrile; (2) isophorone nitrile obtained in step (1), ammonia and hydrogen are subjected to a reaction in the presence of a catalyst to obtain isophorone diamine; (3) isophorone diamine is subjected to a phosgenation reaction to obtain IPDI, wherein the content of impurities containing secondary amine groups in isophorone diamine subjected to the phosgenation reaction in step (3) is smaller than or equal to 0.5wt%, preferably smaller than or equal to 0.3wt%, and more preferably smaller than or equal to 0.1wt%. By means of the method, content of hydrolyzed chlorine in the IPDI product can be effectively reduced, the yellowing resistance of the product is effectively improved, and the harm that downstream products are unqualified due to existence of hydrolyzed chlorine in the product is reduced.

A method for improved processing trimethylcyclohexen-2-one-1 nitrile reaction solution

The invention provides a method for treatment of a reaction solution obtained in preparation of isophoronenitrile from raw materials, namely isophorone and hydrocyanic acid under the catalysis of an alkaline catalyst. By adopting a two-step neutralization method, the reaction solution of isophoronenitrile is relatively stable, the influence of a salt produced in a neutralization process on a subsequent separation system is avoided and the stability in operation of a device is increased; furthermore, decomposition and polymerization reactions of isophoronenitrile and the reaction speed of polymerization of isophorone in the neutralization process and subsequent rectification separation of the reaction solution of isophoronenitrile are greatly reduced, the product yield is further improved, the unit consumption of materials is reduced by above 5%, the solid and waste content in a high polymer is reduced by above 80%, and a series of production, safety, environmental production and other problems caused by production of hydrocyanic acid in a rectification system are avoided.