2,5-Cyclohexadien-1-one, 2,6-bis(1,1-dimethylethyl)-4-ethylidene-

Base Information

• Chemical Name: 2,5-Cyclohexadien-1-one, 2,6-bis(1,1-dimethylethyl)-4-ethylidene-
• CAS No.: 6738-27-8
• Molecular Formula: C16H24O
• Molecular Weight: 232.366
• European Community (EC) Number: 229-795-4
• NSC Number: 87400,14452
• UNII: 56C43WA7V2
• DSSTox Substance ID: DTXSID5064465
• Nikkaji Number: J298.092D
• Mol file: 6738-27-8.mol

Synonyms:6738-27-8;2,5-Cyclohexadien-1-one, 2,6-bis(1,1-dimethylethyl)-4-ethylidene-;2,6-di-tert-butyl-4-ethylidenecyclohexa-2,5-dienone;2,5-Cyclohexadien-1-one, 2,6-di-tert-butyl-4-ethylidene-;2,6-Di-tert-butyl-4-ethylidenecyclohexa-2,5-en-1-one;NSC 87400;2,6-ditert-butyl-4-ethylidenecyclohexa-2,5-dien-1-one;2,6-Bis(1,1-dimethylethyl)-4-ethylidene-2,5-cyclohexadiene-1-one;56C43WA7V2;EINECS 229-795-4;NSC 14452;NSC-14452;NSC-87400;2,6-Bis(1,1-dimethylethyl)-4-ethylidene-2,5-cyclohexadiene-1-on;2, 2,6-di-tert-butyl-4-ethylidene-;2, 2,6-bis(1,1-dimethylethyl)-4-ethylidene-;2,1-dimethylethyl)-4-ethylidene-2,5-cyclohexadiene-1-one;UNII-56C43WA7V2;SCHEMBL8676354;DTXSID5064465;NSC14452;NSC87400;AB93071;2,6-Di-tert-butyl-4-ethylidene-2,5-cyclohexadien-1-one;2,6-Ditert-butyl-4-ethylidene-2,5-cyclohexadien-1-one #;2,6-DI-TERT-BUTYL-4-ETHYLIDENECYCLOHEXA-2,5-DIEN-1-ONE

Chemical Property of 2,5-Cyclohexadien-1-one, 2,6-bis(1,1-dimethylethyl)-4-ethylidene-

Chemical Property:

• Vapor Pressure: 0.000239mmHg at 25°C
• Boiling Point: 324.8°Cat760mmHg
• Flash Point: 134.4°C
• PSA: 17.07000
• Density: 0.987g/cm³
• LogP: 4.46040
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 232.182715385
• Heavy Atom Count: 17
• Complexity: 381

Purity/Quality:

99% ^*data from raw suppliers

2,6-Di-tert-butyl-4-ethylidenecyclohexa-2,5-dienone 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C

Technology Process of 2,5-Cyclohexadien-1-one, 2,6-bis(1,1-dimethylethyl)-4-ethylidene-

There total 4 articles about 2,5-Cyclohexadien-1-one, 2,6-bis(1,1-dimethylethyl)-4-ethylidene- 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: 84.0%

2,6-di-tert-butyl-4-ethylphenol (4130-42-1) → 2,6-di-tert-butyl-4-ethylidenecyclohexa-2,5-en-1-one (6738-27-8)

Guidance literature:

With potassium hexacyanoferrate (III); potassium hydroxide; In hexane; water; at 20 - 25 ℃; for 2h;

DOI:10.3390/molecules26216333

Reference yield:

4-Aethyl-2,6-di-tert-butyl-phenoxyl-Radikal (13325-48-9) → 2,6-di-tert-butyl-4-ethylphenol (4130-42-1) + 2,6-di-tert-butyl-4-ethylidenecyclohexa-2,5-en-1-one (6738-27-8)

Guidance literature:

Rate constant; Thermodynamic data; rate constant of the disproportionation;

DOI:10.1007/BF00953918

Reference yield:

2,6-di-tert-butylphenol (128-39-2) + acetaldehyde (75-07-0,9002-91-9) → 2,6-di-tert-butyl-4-ethylidenecyclohexa-2,5-en-1-one (6738-27-8)

Guidance literature:

With pyridine; acetic anhydride; In toluene; for 4h; Reflux; Dean-Stark;

DOI:10.1021/acs.orglett.5b03471

upstream raw materials:

2,6-di-tert-butyl-4-ethylphenol

4-Aethyl-2,6-di-tert-butyl-phenoxyl-Radikal

2,6-di-tert-butylphenol

acetaldehyde

Downstream raw materials:

[1-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-1-methyl-ethyl]-phosphonic acid dimethyl ester

2,6-Di-tert.-butyl-4-(1-benzyloxy-aethyl)-phenol