3,5-Cyclohexadiene-1,2-dione, 4-(1,1-dimethylethyl)-

Base Information

• Chemical Name: 3,5-Cyclohexadiene-1,2-dione, 4-(1,1-dimethylethyl)-
• CAS No.: 1129-21-1
• Molecular Formula: C10H12 O2
• Molecular Weight: 164.204
• Hs Code.: 2914690090
• European Community (EC) Number: 826-503-2
• DSSTox Substance ID: DTXSID40150199
• Nikkaji Number: J460.739B
• Wikidata: Q83016181
• Mol file: 1129-21-1.mol

Synonyms:1129-21-1;4-tert-butylcyclohexa-3,5-diene-1,2-dione;3,5-Cyclohexadiene-1,2-dione, 4-(1,1-dimethylethyl)-;4-tert-butyl-o-benzoquinone;3,5-Cyclohexadiene-1,2-dione,4-(1,1-dimethylethyl)-;4-(tert-butyl)cyclohexa-3,5-diene-1,2-dione;4-(1,1-Dimethylethyl)-3,5-cyclohexadiene-1,2-dione;starbld0020588;4-t-butyl-o-benzoquinone;4-tert-butyl-1,2-benzoquinone;SCHEMBL11207432;4-tert-butyl-[1,2]benzoquinone;DTXSID40150199;BAA12921;EN300-3016198

Chemical Property of 3,5-Cyclohexadiene-1,2-dione, 4-(1,1-dimethylethyl)-

Chemical Property:

• Vapor Pressure: 0.0219mmHg at 25°C
• Boiling Point: 250.2°C at 760 mmHg
• Flash Point: 94.7°C
• PSA: 34.14000
• Density: 1.092g/cm³
• LogP: 1.66690
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 164.083729621
• Heavy Atom Count: 12
• Complexity: 288

Purity/Quality:

98%,99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3,5-Cyclohexadiene-1,2-dione, 4-(1,1-dimethylethyl)-

There total 12 articles about 3,5-Cyclohexadiene-1,2-dione, 4-(1,1-dimethylethyl)- 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: 92.0%

→ 4-t-butyl-1,2-benzoquinone (1129-21-1)

Guidance literature:

Reference yield: 90.0%

C10H16O2 → 4-t-butyl-1,2-benzoquinone (1129-21-1)

Guidance literature:

With oxygen; mesoporous silica; In dichloromethane; at 25 ℃; for 5h; under 760.051 Torr;

DOI:10.2174/1570178617666210108114219

Reference yield: 82.0%

para-tert-butylphenol (98-54-4) → 4-t-butyl-1,2-benzoquinone (1129-21-1)

Guidance literature:

para-tert-butylphenol; With copper(I) hexafluorophosphate; N,N'-di-tert-butylethylenediamine; In dichloromethane; at -78 ℃; for 0.25h; Glovebox;

With oxygen; In dichloromethane; at -78 ℃; for 4h; under 760.051 Torr;

DOI:10.1021/acs.inorgchem.5b01297

upstream raw materials:

para-tert-butylphenol

4-tert-Butylcatechol

6-tert-butyl-1,4-benzodioxin

5-tert-Butyl-2,9,11,12,13-pentaoxa-tricyclo[8.2.1.0^3,8]trideca-3,5,7-triene

Downstream raw materials:

2-(tert-butyl)phenazine

4-tert-butyl-5-methoxy-1,2-benzoquinone

4-tert-Butylcatechol

dioxime dimethyl ether