Diethyl 4-cyano-4-phenylheptanedioate

Base Information

• Chemical Name: Diethyl 4-cyano-4-phenylheptanedioate
• CAS No.: 61330-07-2
• Molecular Formula: C18H23NO4
• Molecular Weight: 317.385
• DSSTox Substance ID: DTXSID70534807
• Wikidata: Q82408798
• Mol file: 61330-07-2.mol

Synonyms:Diethyl 4-cyano-4-phenylheptanedioate;61330-07-2;SCHEMBL11845684;DTXSID70534807;XRKJGWUYESKDAI-UHFFFAOYSA-N;diethyl gamma-cyano-gamma-phenylpimelate

Chemical Property of Diethyl 4-cyano-4-phenylheptanedioate

Chemical Property:

• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 317.16270821
• Heavy Atom Count: 23
• Complexity: 410

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CCC(CCC(=O)OCC)(C#N)C1=CC=CC=C1

Technology Process of Diethyl 4-cyano-4-phenylheptanedioate

There total 4 articles about Diethyl 4-cyano-4-phenylheptanedioate 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%

phenylacetonitrile (140-29-4) + ethyl acrylate (140-88-5,9003-32-1) → diethyl 4-cyano-4-phenylheptanedioate (61330-07-2)

Guidance literature:

With C₂₈H₃₈N₂O₂P₂Ru; In benzene; at 80 ℃; for 24h; Inert atmosphere; Schlenk technique; Sealed tube;

DOI:10.1021/jacs.9b02669

Reference yield:

phenylacetonitrile (140-29-4) + ethyl acrylate (140-88-5,9003-32-1) → diethyl 4-cyano-4-phenylheptanedioate (61330-07-2) + ethyl 4-cyano-4-phenylbutanoate (19748-87-9)

Guidance literature:

With potassium carbonate; N-benzyl-N,N,N-triethylammonium chloride; In benzene; at 55 - 60 ℃; for 8h; Yield given. Yields of byproduct given;

Reference yield:

→ diethyl 4-cyano-4-phenylheptanedioate (61330-07-2)

Guidance literature:

With hydrogenchloride; ethanol;

DOI:10.1039/jr9450000438

upstream raw materials:

phenylacetonitrile

ethyl acrylate

Downstream raw materials:

5-phenyl-1-aza-bicyclo[3.3.1]nonane

1,2-dihydrospiro-4-oxo-2'6'-dione