2,3-Bis[[3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]methyl]-butanedioic acid 1,4-dimethyl ester

Base Information

• Chemical Name: 2,3-Bis[[3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]methyl]-butanedioic acid 1,4-dimethyl ester
• CAS No.: 65849-89-0
• Molecular Formula: C₃₆H₅₀O₆
• Molecular Weight: 578.789
• DSSTox Substance ID: DTXSID30498895

Synonyms:65849-89-0;2,3-Bis[[3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]methyl]-butanedioic acid 1,4-dimethyl ester;DTXSID30498895;FT-0737286;Dimethyl 2,3-bis[(3,5-di-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]butanedioate;dimethyl 2,3-bis[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]butanedioate

Chemical Property of 2,3-Bis[[3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]methyl]-butanedioic acid 1,4-dimethyl ester

Chemical Property:

• PSA: 86.74000
• LogP: 7.47300
• XLogP3: 8.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 578.36073931
• Heavy Atom Count: 42
• Complexity: 1150

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC(=CC(C(C=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C(=O)OC)C(=O)OC)C=C(C1=O)C(C)(C)C

Technology Process of 2,3-Bis[[3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]methyl]-butanedioic acid 1,4-dimethyl ester

There total 5 articles about 2,3-Bis[[3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]methyl]-butanedioic acid 1,4-dimethyl 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:

methyl β-(3,5-di-tert-butyl-4-hydroxyphenyl)acrylate (27574-90-9) → dimethyl 2,3-bis[[3,5-bis(tert-butyl)-4-oxo-2,5-cyclohexadien-1-ylidene]methyl]butanedionate (65849-89-0)

Guidance literature:

With potassium hydroxide; potassium hexacyanoferrate(III);

Reference yield:

3-(3,5-di-tert-butyl-4-hydroxyphenyl)prop-2-enoic acid (22014-01-3) → dimethyl 2,3-bis[[3,5-bis(tert-butyl)-4-oxo-2,5-cyclohexadien-1-ylidene]methyl]butanedionate (65849-89-0)

Guidance literature:

Multi-step reaction with 2 steps

2: K₃, aq. KOH

With potassium hydroxide; potassium hexacyanoferrate(III);

Reference yield:

→ dimethyl 2,3-bis[[3,5-bis(tert-butyl)-4-oxo-2,5-cyclohexadien-1-ylidene]methyl]butanedionate (65849-89-0)

Guidance literature:

Methyl-3-(3,5-di-tert.-butyl-4-hydroxyphenyl)propionat, Oxidation mit K4, KOH;

DOI:10.1002/apmc.1977.050650114

upstream raw materials:

methyl β-(3,5-di-tert-butyl-4-hydroxyphenyl)acrylate

3-(3,5-di-tert-butyl-4-hydroxyphenyl)prop-2-enoic acid

Downstream raw materials:

1.4-Bis-<4-hydroxy-3.5-di-tert.-butyl-phenyl>-butan-dicarbonsaeure-dimethylester-(2.3)

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