2,2,7,7-Tetramethyl-3,6-octanedione

Base Information

• Chemical Name: 2,2,7,7-Tetramethyl-3,6-octanedione
• CAS No.: 27610-88-4
• Molecular Formula: C12H22O2
• Molecular Weight: 198.305
• European Community (EC) Number: 631-066-4
• Nikkaji Number: J904.956H
• Mol file: 27610-88-4.mol

Synonyms:2,2,7,7-tetramethyl-3,6-octanedione;2,2,7,7-tetramethyloctane-3,6-dione;27610-88-4;2,2,7,7-tetramethyloctan-3,6-dione;3,6-Octanedione, 2,2,7,7-tetramethyl-;SCHEMBL755487;BCOLMMBVEKNDLK-UHFFFAOYSA-N;AKOS015968473;2,2,7,7-tetramethyl-octane-3,6-dione

Chemical Property of 2,2,7,7-Tetramethyl-3,6-octanedione

Chemical Property:

• Melting Point: 1.3°C
• Refractive Index: 1.4400 (estimate)
• Boiling Point: 275.63°C (rough estimate)
• PSA: 34.14000
• Density: 0.9000
• LogP: 2.99700
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 198.161979940
• Heavy Atom Count: 14
• Complexity: 200

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,2,7,7-Tetramethyl-3,6-octanedione

There total 7 articles about 2,2,7,7-Tetramethyl-3,6-octanedione 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: 40.0%

1-(Trimethylsilyloxy)cyclohexene (6651-36-1) + 3,3-dimethyl-2-(trimethylsilyl)oxy-1-butene (17510-46-2) → 2,2,7,7-tetramethyloctan-3,6-dione (27610-88-4) + bicyclohexyl-2,2'-dione (32673-76-0) + 2-(3,3-Dimethyl-2-oxo-butyl)-cyclohexanone (144536-58-3)

Guidance literature:

With (CF₃CH₂O)VOCl₂; at -78 ℃; for 0.5h;

DOI:10.1021/ja973585e

Reference yield: 38.0%

3,3-dimethyl-2-(trimethylsilyl)oxy-1-butene (17510-46-2) → 2,2,7,7-tetramethyloctan-3,6-dione (27610-88-4) + tert-butyl benzyl ketone (6721-67-1)

Guidance literature:

With Diphenyliodonium fluoride; In tetrahydrofuran; 1) 37 min, -40 deg C 2) 1.8 h, to 6 deg C 3) 5.5 h, r.t.;

DOI:10.1021/jo00020a013

Reference yield: 29.0%

3,3-dimethyl-butan-2-one (75-97-8) + α-nitroisopropyl p-tolyl sulfone (21272-86-6) → 2,2,5-trimethyl-hex-4-en-3-one (14705-30-7) + 2,2,7,7-tetramethyloctan-3,6-dione (27610-88-4) + 2,3-dimethyl-2,3-dinitrobutane (3964-18-9)

Guidance literature:

With n-butyllithium; diisopropylamine; In tetrahydrofuran; hexane; dimethyl sulfoxide; at 35 ℃; for 1.5h; Irradiation;

DOI:10.1016/0040-4020(82)80123-3

upstream raw materials:

ethanol

t-butyl bromide

chloroform

2-furylmercuric chloride

Downstream raw materials:

2,5-di-tert-butylfuran

2,5-di-tert-butyl-1H-pyrrole

2,2,7,7-tetramethyl-octane-3,6-dione-bis-phenylhydrazone

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