Diethyl hydroxy(3-phenylpropyl)propanedioate

Base Information

• Chemical Name: Diethyl hydroxy(3-phenylpropyl)propanedioate
• CAS No.: 122086-32-2
• Molecular Formula: C16H22O5
• Molecular Weight: 294.348
• DSSTox Substance ID: DTXSID70558280
• Nikkaji Number: J566.417I
• Wikidata: Q82440522
• Mol file: 122086-32-2.mol

Synonyms:122086-32-2;Diethyl hydroxy(3-phenylpropyl)propanedioate;DTXSID70558280

Chemical Property of Diethyl hydroxy(3-phenylpropyl)propanedioate

Chemical Property:

• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 294.14672380
• Heavy Atom Count: 21
• Complexity: 316

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(CCCC1=CC=CC=C1)(C(=O)OCC)O

Technology Process of Diethyl hydroxy(3-phenylpropyl)propanedioate

There total 4 articles about Diethyl hydroxy(3-phenylpropyl)propanedioate 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: 88.0%

diethyl 2-(3-phenylpropyl)malonate (26395-09-5) → diethyl α-acetoxy-α-(3-phenylpropyl)malonate (150350-46-2) + diethyl α-hydroxy-α-(3-phenylpropyl)malonate (122086-32-2) + diethyl tetralin-1,1-dicarboxylate (115860-33-8) + diethyl 1-nitro-4-phenylbutane-1,1-dicarboxylate

Guidance literature:

With ammonium cerium(IV) nitrate; In acetic acid; at 80 ℃; for 1h; Yields of byproduct given;

DOI:10.1002/ardp.19943270809

Reference yield: 45.0%

diethyl 2-(3-phenylpropyl)malonate (26395-09-5) → diethyl α-hydroxy-α-(3-phenylpropyl)malonate (122086-32-2) + diethyl α-nitrato-α-(3-phenylpropyl)malonate (122086-33-3)

Guidance literature:

With ferric nitrate; In acetonitrile;

DOI:10.1016/S0040-4039(00)72739-0

Reference yield:

diethyl 2-(3-phenylpropyl)malonate (26395-09-5) + acetic acid (64-19-7,77671-22-8) → diethyl α-acetoxy-α-(3-phenylpropyl)malonate (150350-46-2) + diethyl α-hydroxy-α-(3-phenylpropyl)malonate (122086-32-2) + diethyl 1-nitro-4-phenylbutane-1,1-dicarboxylate

Guidance literature:

With ammonium cerium(IV) nitrate; water; at 90 ℃;

DOI:10.1002/ardp.19933261213

upstream raw materials:

diethyl 2-(3-phenylpropyl)malonate

acetic acid

Downstream raw materials:

diethyl α-acetoxy-α-(3-phenylpropyl)malonate

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