(4E)-2-tert-butyl-4-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-6-methylcyclohexa-2,5-dien-1-one

Base Information

• Chemical Name: (4E)-2-tert-butyl-4-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-6-methylcyclohexa-2,5-dien-1-one
• CAS No.: 2417-00-7
• Molecular Formula: C22H28O2
• Molecular Weight: 324.46
• NSC Number: 45013
• DSSTox Substance ID: DTXSID60418026
• Nikkaji Number: J378.632C
• Wikidata: Q72469931
• Mol file: 2417-00-7.mol

Synonyms:2417-00-7;(4E)-2-tert-butyl-4-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-6-methylcyclohexa-2,5-dien-1-one;CID 5355774;(E)-3,3'-di-tert-butyl-5,5'-dimethyl-[1,1'-bi(cyclohexylidene)]-2,2',5,5'-tetraene-4,4'-dione;3,3'-Dimethyl-5,5'-di-tert-butyl-4,4'-diphenoquinone;3,3'-Di-tert-butyl-5,5'-dimethyldiphenoquinone;NSC45013;3,3-Dimethyl-5,5'-di-tert-butyl-4,4'-diphenoquinone;SCHEMBL4751533;DTXSID60418026;MFCD00094694;NSC-45013;AKOS037647873;(4E)-2-tert-butyl-4-(3-tert-butyl-5-methyl-4-oxo-1-cyclohexa-2,5-dienylidene)-6-methyl-1-cyclohexa-2,5-dienone;AS-75116;CS-0373781;3,3-dimethyl-5,5-ditert-butyl-diphenoquinone;T70625;A817126;(1E)-3,3'-Di-tert-butyl-5,5'-dimethyl[1,1'-bi(cyclohexa-2,5-dien-1-ylidene)]-4,4'-dione;2,5-Cyclohexadien-1-one,2-(1,1-dimethylethyl)-4-[3-(1,1-dimethylethyl)-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene]-6-methyl-

Chemical Property of (4E)-2-tert-butyl-4-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-6-methylcyclohexa-2,5-dien-1-one

Chemical Property:

• Melting Point: 200 °C(Solv: water (7732-18-5); acetic acid (64-19-7))
• Boiling Point: 433.2°Cat760mmHg
• Flash Point: 161.7°C
• PSA: 34.14000
• Density: 1.058g/cm³
• LogP: 5.28600
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 324.208930132
• Heavy Atom Count: 24
• Complexity: 698

Purity/Quality:

99.5% ^*data from raw suppliers

3,3'-Di-tert-butyl-5,5'-dimethyldiphenoquinone >97.0%(HPLC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C2C=C(C(=O)C(=C2)C(C)(C)C)C)C=C(C1=O)C(C)(C)C
• Isomeric SMILES: CC1=C/C(=C\2/C=C(C(=O)C(=C2)C(C)(C)C)C)/C=C(C1=O)C(C)(C)C

Technology Process of (4E)-2-tert-butyl-4-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-6-methylcyclohexa-2,5-dien-1-one

There total 7 articles about (4E)-2-tert-butyl-4-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-6-methylcyclohexa-2,5-dien-1-one 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%

2-tert-Butyl-6-methylphenol (2219-82-1) → 3,3'-Di(tert-butyl)-5,5'-dimethyldiphenochinon (2417-00-7)

Guidance literature:

With C₂₄H₁₃Cu₂F₉N₄O₇; oxygen; In isopropyl alcohol; at 90 ℃; for 12h; under 760.051 Torr;

DOI:10.1039/c1dt11065a

Reference yield: 97.0%

2-tert-Butyl-6-methylphenol (2219-82-1) → 3,3'-Di-tert-butyl-5,5'-dimethyl-diphenochinon (2417-00-7)

Guidance literature:

With cobalt(III) acetate; In acetic acid; at 70 ℃; for 15h; Product distribution; other 2,6-di- and 2,4,6-trisubstituted phenols, other temperatures, other times;

DOI:10.1246/bcsj.64.1434

Reference yield: 50.0%

2-tert-Butyl-6-methylphenol (2219-82-1) → 2,2'-dimethyl-6,6'-di-tert-butyl-4,4'-biphenol (3432-00-6) + 3,3'-Di(tert-butyl)-5,5'-dimethyldiphenochinon (2417-00-7)

Guidance literature:

With phosphate buffer; tyrosinase enzyme; In acetonitrile; for 55h;

DOI:10.1016/S0040-4039(00)97467-7

upstream raw materials:

2-tert-Butyl-6-methylphenol

ortho-cresol

Refernces

• 1、 Maeno, Zen,Mitsudome, Takato,Mizugaki, Tomoo,Jitsukawa, Koichiro,Kaneda, Kiyotomi. "Selective c-c coupling reaction of dimethylphenol to tetramethyldiphenoquinone using molecular oxygen catalyzed by cu complexes immobilized in nanospaces of structurally-ordered materials". . p. 3089 - 3106. Retrieved 2015.
• 2、 Liao, Bei-Sih,Liu, Yi-Hung,Peng, Shei-Ming,Liu, Shiuh-Tzung. "Efficient oxidative coupling of 2,6-disubstituted phenol catalyzed by a dicopper(II) complex". scheme or table. p. 1158 - 1164. Retrieved 2012/03/07.