2-(Tert-butyl)-2-methylcyclobutanone

Base Information

• Chemical Name: 2-(Tert-butyl)-2-methylcyclobutanone
• CAS No.: 63049-13-8
• Molecular Formula: C9H16O
• Molecular Weight: 140.225
• DSSTox Substance ID: DTXSID60504897

Synonyms:63049-13-8;2-(TERT-BUTYL)-2-METHYLCYCLOBUTANONE;2-tert-Butyl-2-methylcyclobutan-1-one;DTXSID60504897

Chemical Property of 2-(Tert-butyl)-2-methylcyclobutanone

Chemical Property:

• PSA: 17.07000
• LogP: 2.40170
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 140.120115130
• Heavy Atom Count: 10
• Complexity: 164

Purity/Quality:

2-(tert-Butyl)-2-methylcyclobutanone 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CCC1=O)C(C)(C)C

Technology Process of 2-(Tert-butyl)-2-methylcyclobutanone

There total 3 articles about 2-(Tert-butyl)-2-methylcyclobutanone 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:

3,3-dimethyl-butan-2-one (75-97-8) → 2-(1,1-dimethylethyl)-2-methylcyclobutanone (63049-13-8)

Guidance literature:

Multi-step reaction with 3 steps

1.1: potassium tert-butylate / tetrahydrofuran / 1.5 h / Inert atmosphere; Reflux

1.2: 2 h / Inert atmosphere; Reflux

2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 0.5 h / 0 °C / Inert atmosphere

3.1: 0.5 h / Inert atmosphere; Acidic conditions

With potassium tert-butylate; 3-chloro-benzenecarboperoxoic acid; In tetrahydrofuran; dichloromethane;

DOI:10.1021/acs.orglett.1c00070

Reference yield:

3-tert-butyl-3-methyl-2-oxa-spiropentane (65147-61-7) → 2-(1,1-dimethylethyl)-2-methylcyclobutanone (63049-13-8)

Guidance literature:

for 0.5h; Inert atmosphere; Acidic conditions;

DOI:10.1021/acs.orglett.1c00070

Reference yield:

→ 2-(1,1-dimethylethyl)-2-methylcyclobutanone (63049-13-8)

Guidance literature:

13, HgO, HgCl2, W., Eg.;

DOI:10.1021/ja00811a065

upstream raw materials:

3,3-dimethyl-butan-2-one

3-tert-butyl-3-methyl-2-oxa-spiropentane

Downstream raw materials:

3-methyl-3-(1,1-dimethylethyl)cyclopentanone

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