2,4-Cyclopentadien-1-one, 3,4-bis(1,1-dimethylethyl)-

Base Information

• Chemical Name: 2,4-Cyclopentadien-1-one, 3,4-bis(1,1-dimethylethyl)-
• CAS No.: 28786-71-2
• Molecular Formula: C₁₃H₂₀O
• Molecular Weight: 192.301
• DSSTox Substance ID: DTXSID10182962
• Wikidata: Q83053696
• Mol file: 28786-71-2.mol

Synonyms:2,4-Cyclopentadien-1-one, 3,4-bis(1,1-dimethylethyl)-;28786-71-2;2,4-Cyclopentadien-1-one,3,4-bis(1,1-dimethylethyl)-;DTXSID10182962;InChI=1/C13H20O/c1-12(2,3)10-7-9(14)8-11(10)13(4,5)6/h7-8H,1-6H

Chemical Property of 2,4-Cyclopentadien-1-one, 3,4-bis(1,1-dimethylethyl)-

Chemical Property:

• Vapor Pressure: 0.0089mmHg at 25°C
• Boiling Point: 265.9°C at 760 mmHg
• Flash Point: 105.1°C
• Density: 0.96g/cm³
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 192.151415257
• Heavy Atom Count: 14
• Complexity: 284

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,4-Cyclopentadien-1-one, 3,4-bis(1,1-dimethylethyl)-

There total 3 articles about 2,4-Cyclopentadien-1-one, 3,4-bis(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: 18.0%

1,2-di-tert-butylcyclobutenedicarboxylic acid (77437-70-8) → 3,4-Di-tert-butyl-cyclopentadienon (28786-71-2)

Guidance literature:

In diethyl ether; for 2h; Irradiation;

DOI:10.1021/ja00399a022

Reference yield:

di-tert-butylacetylene (17530-24-4) → 3,4-Di-tert-butyl-cyclopentadienon (28786-71-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 10 g / benzophenone / acetone / 40 h / Ambient temperature; Irradiation

2: 18 percent / diethyl ether / 2 h / Irradiation

With benzophenone; In diethyl ether; acetone;

DOI:10.1021/ja00399a022

Reference yield:

→ 3,4-Di-tert-butyl-cyclopentadienon (28786-71-2)

Guidance literature:

Photolyse von Anhydrid 3;

DOI:10.1016/S0040-4039(01)84500-7

upstream raw materials:

1,2-di-tert-butylcyclobutenedicarboxylic acid

di-tert-butylacetylene