3,3-Dimethyl-1-(pyridin-2-YL)butan-1-one

Base Information

• Chemical Name: 3,3-Dimethyl-1-(pyridin-2-YL)butan-1-one
• CAS No.: 138835-86-6
• Molecular Formula: C11H15NO
• Molecular Weight: 177.246
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID40577660
• Wikidata: Q82467731
• Mol file: 138835-86-6.mol

Synonyms:138835-86-6;2,2-Dimethylpropyl 2-pyridyl ketone;3,3-DIMETHYL-1-(PYRIDIN-2-YL)BUTAN-1-ONE;3,3-dimethyl-1-pyridin-2-ylbutan-1-one;MFCD07699214;SCHEMBL14602193;DTXSID40577660;2,2-Dimethylpropyl2-pyridylketone;AKOS006285372

Chemical Property of 3,3-Dimethyl-1-(pyridin-2-YL)butan-1-one

Chemical Property:

• Vapor Pressure: 0.0177mmHg at 25°C
• Boiling Point: 254oC at 760 mmHg
• PKA: 3.02±0.10(Predicted)
• Flash Point: 114oC
• PSA: 29.96000
• Density: 0.983g/cm3
• LogP: 2.70050
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 177.115364102
• Heavy Atom Count: 13
• Complexity: 181

Purity/Quality:

98%min ^*data from raw suppliers

2,2-Dimethylpropyl2-pyridylketone 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)CC(=O)C1=CC=CC=N1

Technology Process of 3,3-Dimethyl-1-(pyridin-2-YL)butan-1-one

There total 2 articles about 3,3-Dimethyl-1-(pyridin-2-YL)butan-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: 90.0%

t-butyl bromide (507-19-7) + trimethyl-(1-pyridinylvinyloxy)-silane (87221-66-7) → 3,3-dimethyl-1-(pyridin-2-yl)butan-1-one (138835-86-6)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium acetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In 1,4-dioxane; water; at 20 ℃; for 24h; Irradiation;

DOI:10.1021/acscatal.9b04699

Reference yield:

2-Cyanopyridine (100-70-9,1232006-36-8) + neopentylmagnesium bromide (33974-41-3) → 3,3-dimethyl-1-(pyridin-2-yl)butan-1-one (138835-86-6)

Guidance literature:

With water; hydrogen cation; Multistep reaction;

DOI:10.1021/ja00031a044

Reference yield: 4.5%

3,3-dimethyl-1-(pyridin-2-yl)butan-1-one (138835-86-6) → 2-acetylpyridine (1122-62-9)

Guidance literature:

In tert-butyl alcohol; benzene; for 2h; Irradiation;

DOI:10.1021/ja00031a044

upstream raw materials:

2-Cyanopyridine

neopentylmagnesium bromide

t-butyl bromide

trimethyl-(1-pyridinylvinyloxy)-silane

Downstream raw materials:

2-acetylpyridine

Refernces

• 1、 Prathapan, Sreedharan,Robinson, Kevin E.,Agosta, William C.. "Triplet states mediating hydrogen abstraction in 4-acylpyrimidines, 2-acylpyridines, 2-acylpyrazines, and 3-acylpyridazines". . p. 1838 - 1843. Retrieved 2007/10/02.