Acetic acid, cyano(4-methylcyclohexylidene)-, ethyl ester

Base Information

• Chemical Name: Acetic acid, cyano(4-methylcyclohexylidene)-, ethyl ester
• CAS No.: 57093-77-3
• Molecular Formula: C12H17NO2
• Molecular Weight: 207.272
• DSSTox Substance ID: DTXSID90400090
• Mol file: 57093-77-3.mol

Synonyms:57093-77-3;Acetic acid, cyano(4-methylcyclohexylidene)-, ethyl ester;DTXSID90400090;AKOS003852313

Chemical Property of Acetic acid, cyano(4-methylcyclohexylidene)-, ethyl ester

Chemical Property:

• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 207.125928785
• Heavy Atom Count: 15
• Complexity: 312

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(=C1CCC(CC1)C)C#N

Technology Process of Acetic acid, cyano(4-methylcyclohexylidene)-, ethyl ester

There total 1 articles about Acetic acid, cyano(4-methylcyclohexylidene)-, ethyl ester 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%

1-methylcyclohexan-4-one (589-92-4) + ethyl 2-cyanoacetate (105-56-6) → cyano-(4-methyl-cyclohexylidene)-acetic acid ethyl ester (57093-77-3)

Guidance literature:

With tetrahydridotris(triphenylphosphine)ruthenium(IV); In tetrahydrofuran; at 65 ℃; for 48h;

DOI:10.1016/0022-328X(93)80087-R

Reference yield: 92.0%

cyano-(4-methyl-cyclohexylidene)-acetic acid ethyl ester (57093-77-3) + sodium cyanide (143-33-9,25596-52-5) → ethyl (1-cyano-4-methylcyclohex-1-yl)cyanoacetate (71980-90-0)

Guidance literature:

In ethanol; water; for 24h; Ambient temperature;

DOI:10.1021/jo00136a004

Reference yield: 82.0%

methyl magnesium iodide (917-64-6) + cyano-(4-methyl-cyclohexylidene)-acetic acid ethyl ester (57093-77-3) → Cyano-(1,4-dimethyl-cyclohexyl)-acetic acid ethyl ester (81831-45-0,81831-46-1)

Guidance literature:

In diethyl ether; for 2h; Heating;

DOI:10.1021/jo00136a004

upstream raw materials:

1-methylcyclohexan-4-one

ethyl 2-cyanoacetate

Downstream raw materials:

cyano(4-methylcyclohexyl)acetic acid ethyl ester

cyano(4-methylcyclohexyl)acetic acid ethyl ester

1-Methoxycarbonylmethyl-4-methyl-cyclohexanecarboxylic acid methyl ester

1-Methoxycarbonylmethyl-4-methyl-cyclohexanecarboxylic acid methyl ester