3-Methylbutyl 2-pyridyl ketone

Base Information

• Chemical Name: 3-Methylbutyl 2-pyridyl ketone
• CAS No.: 95188-18-4
• Molecular Formula: C₁₁H₁₅NO
• Molecular Weight: 177.246
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID30454976
• Wikidata: Q82276793
• Mol file: 95188-18-4.mol

Synonyms:3-METHYLBUTYL 2-PYRIDYL KETONE;95188-18-4;4-methyl-1-pyridin-2-ylpentan-1-one;MFCD07699218;DTXSID30454976;3-METHYLBUTYL2-PYRIDYLKETONE;AKOS011914485;4-METHYL-1-(PYRIDIN-2-YL)PENTAN-1-ONE

Chemical Property of 3-Methylbutyl 2-pyridyl ketone

Chemical Property:

• Vapor Pressure: 0.012mmHg at 25°C
• Boiling Point: 260.202oC at 760 mmHg
• Flash Point: 118.035oC
• PSA: 29.96000
• Density: 0.981g/cm3
• LogP: 2.70050
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 177.115364102
• Heavy Atom Count: 13
• Complexity: 166

Purity/Quality:

97% ^*data from raw suppliers

3-Methylbutyl2-pyridylketone 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Methylbutyl 2-pyridyl ketone

There total 5 articles about 3-Methylbutyl 2-pyridyl ketone 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: 67.0%

(2,2-dimethylcyclopropyl)(pyridin-2-yl)methanone (95188-10-6) → 4-methyl-1-(2-pyridyl)-1-pentanone (95188-18-4)

Guidance literature:

With tri-n-butyl-tin hydride; In benzene; Heating;

DOI:10.1016/S0040-4020(01)91269-4

Reference yield:

2,2-dimethylcyclopropyl 2-pyridyl ketimine (95188-09-3) → 4-methyl-1-(2-pyridyl)-1-pentanone (95188-18-4)

Guidance literature:

Multi-step reaction with 2 steps

1: H₂O / ethanol / 24 h / Ambient temperature

2: 67 percent / (n-Bu)3SnH / benzene / Heating

With water; tri-n-butyl-tin hydride; In ethanol; benzene;

DOI:10.1016/S0040-4020(01)91269-4

Reference yield:

C5H4NCH(OH)CH2CH2CH(CH3)2 → 4-methyl-1-(2-pyridyl)-1-pentanone (95188-18-4)

Guidance literature:

With oxidizing agent; In dichloromethane; Inert atmosphere;

DOI:10.1002/anie.201812927

upstream raw materials:

(2,2-dimethylcyclopropyl)(pyridin-2-yl)methanone

2,2-dimethylcyclopropyl 2-pyridyl ketimine

pyridine-2-carbaldehyde

(3-methylbutyl)magnesium bromide

Refernces

• 1、 Meijer, Louis H. P.,van Niel, Johannes C. G.,Pandit, Upendra K.. "NADH MODELS-19 CYCLOPROPANE RING AS A CHEMICAL PROBE IN THE STUDY OF THE MECHANISM OF HYDROGEN TRANSFER BY 1,4-DIHYDROPYRIDINE DERIVATIVES". . p. 5185 - 5196. Retrieved 2007/10/02.