Ethyl cyanocycloheptylideneacetate

Base Information

• Chemical Name: Ethyl cyanocycloheptylideneacetate
• CAS No.: 7402-61-1
• Molecular Formula: C12H17NO2
• Molecular Weight: 207.272
• European Community (EC) Number: 231-006-3
• NSC Number: 53206
• DSSTox Substance ID: DTXSID60224821
• Nikkaji Number: J278.811J
• Mol file: 7402-61-1.mol

Synonyms:7402-61-1;Ethyl cyanocycloheptylideneacetate;ethyl 2-cyano-2-cycloheptylideneacetate;ethyl 2-cyano-2-cycloheptylidenacetate;EINECS 231-006-3;CBMicro_004961;Oprea1_859058;SCHEMBL13310876;DTXSID60224821;NSC53206;SMSF0003262;MFCD00121865;NSC 53206;NSC-53206;AKOS003851698;CB06959;BIM-0004818.P001;Cycloheptylidenecyanoacetic acid ethyl ester;FT-0722433;Acetic acid, cyanocycloheptylidene-, ethyl ester;SR-01000195359;SR-01000195359-1

Chemical Property of Ethyl cyanocycloheptylideneacetate

Chemical Property:

• Vapor Pressure: 0.0002mmHg at 25°C
• Boiling Point: 327.6°Cat760mmHg
• Flash Point: 154.2°C
• PSA: 50.09000
• Density: 1.057g/cm³
• LogP: 2.72388
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 207.125928785
• Heavy Atom Count: 15
• Complexity: 299

Purity/Quality:

99% ^*data from raw suppliers

ETHYL 2-CYANO-2-CYCLOHEPTYLIDENACETATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)C(=C1CCCCCC1)C#N

Technology Process of Ethyl cyanocycloheptylideneacetate

There total 3 articles about Ethyl cyanocycloheptylideneacetate 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: 85.0%

ethyl 2-cyanoacetate (105-56-6) + cycloheptanone (502-42-1) → ethyl α-cycloheptylidene-α-cyanoacetate (7402-61-1)

Guidance literature:

With ammonium acetate; acetic acid; In benzene; for 8h; Heating;

DOI:10.1021/jm00382a004

Reference yield:

octane-1,8-dioic acid (505-48-6) → ethyl α-cycloheptylidene-α-cyanoacetate (7402-61-1)

Guidance literature:

Multi-step reaction with 2 steps

1: iron powder; barium hydroxide / 280 - 290 °C

2: piperidine

With piperidine; barium dihydroxide; iron;

Reference yield:

→ ethyl α-cycloheptylidene-α-cyanoacetate (7402-61-1)

Guidance literature:

Cycloheptanon, 1.) Cyanessigsaeure-ethylester, Piperidin, 20grad, 48 Std., 2.) wfr. Na2SO4, Siedetemp., 24 Std.;

upstream raw materials:

ethyl 2-cyanoacetate

cycloheptanone

octane-1,8-dioic acid

Downstream raw materials:

cyano(cycloheptyl)acetic acid ethyl ester

cycloheptyl-malonic acid

2-oxa-spiro[4.6]undecane-1,3-dione

Refernces

• 1、 -. "PYRIMIDONE DERIVATIVES AND THEIR USE IN THE TREATMENT, AMELIORATION OR PREVENTION OF A VIRAL DISEASE". Page/Page column 184; 185; 189. . Retrieved 2017/10/11.
• 2、 Zhu, Dunming,Mukherjee, Chandrani,Biehl, Edward R.,Hua, Ling. "Nitrilase-catalyzed selective hydrolysis of dinitriles and green access to the cyanocarboxylic acids of pharmaceutical importance". . p. 1667 - 1670. Retrieved 2008/02/11.