1-(2,6-Dimethylphenoxy)acetone

Base Information

• Chemical Name: 1-(2,6-Dimethylphenoxy)acetone
• CAS No.: 53012-41-2
• Molecular Formula: C11H14O2
• Molecular Weight: 178.231
• Hs Code.: 2914509090
• European Community (EC) Number: 258-292-2
• UNII: LD49G7R3ME
• DSSTox Substance ID: DTXSID70201062
• Nikkaji Number: J295.856B
• Wikidata: Q72471188
• Mol file: 53012-41-2.mol

Synonyms:1-(2,6-Dimethylphenoxy)acetone;1-(2,6-dimethylphenoxy)propan-2-one;53012-41-2;1-(2,6-Dimethylphenoxy)-2-propanone;EINECS 258-292-2;LD49G7R3ME;MEXILETINE, M(DESAMINO-OXO-);EC 258-292-2;(2,6-dimethylphenoxy)-2-propanone;UNII-LD49G7R3ME;1-(2',6'-DIMETHYLPHENOXY)-2-PROPANONE;(2,6-Dimethylphenoxy)acetone;SCHEMBL836542;DTXSID70201062;MFCD00130266;AB90240;1-(2,6-Dimethyl-phenoxy)-propan-2-one;2-Propanone, 1-(2,6-dimethylphenoxy)-;AS-30591;CS-0315865;D5121;FT-0667500;A899751;W-111064;MEXILETINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]

Chemical Property of 1-(2,6-Dimethylphenoxy)acetone

Chemical Property:

• Vapor Pressure: 0.0115mmHg at 25°C
• Refractive Index: 1.5
• Boiling Point: 261.4 °C at 760 mmHg
• Flash Point: 104.9 °C
• PSA: 26.30000
• Density: 1.011 g/cm³
• LogP: 2.27120
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly)
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 178.099379685
• Heavy Atom Count: 13
• Complexity: 167

Purity/Quality:

99.9% ^*data from raw suppliers

1-(2,6-Dimethylphenoxy)acetone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=CC=C1)C)OCC(=O)C
• Uses: Mexiletine (M340800) metabolite.

Technology Process of 1-(2,6-Dimethylphenoxy)acetone

There total 13 articles about 1-(2,6-Dimethylphenoxy)acetone 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: 96.0%

m-Hydroxymexiletine → (2,6-dimethylphenoxy)-2-propanone (53012-41-2)

Guidance literature:

m-Hydroxymexiletine; With potassium nitrate; at 42 ℃; for 1.5h;

With Phthalic acid dibutyl ester; at 42 ℃; for 0.833333h;

With bis(cyclopentadienyl)vanadium dichloride; sodium sulfate; at 14 - 42 ℃; for 2h; Temperature;

Reference yield: 86.0%

1-allyloxy-2,6-dimethylbenzene (15261-41-3) → (2,6-dimethylphenoxy)-2-propanone (53012-41-2)

Guidance literature:

With potassium bromate; palladium 10% on activated carbon; In tetrahydrofuran; water; at 65 ℃;

DOI:10.1016/j.tetlet.2013.01.082

Reference yield: 85.0%

2.6-dimethylphenol (576-26-1,25134-01-4) + chloroacetone (78-95-5) → (2,6-dimethylphenoxy)-2-propanone (53012-41-2)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide;

DOI:10.1002/chem.201303541

upstream raw materials:

sodium 2,6-dimethylphenolate

1-bromoacetone

(rac)-mexiletine hydrochloride

2.6-dimethylphenol

Downstream raw materials:

2.6-dimethylphenol

(E)-1-(2,6-dimethyl-phenoxy)-propan-2-one oxime

(RS)-1-(2,6-dimethylphenoxy)propan-2-ol

1-(2,6-dimethylphenoxy)-N-ethylpropan-2-amine

Refernces

• 1、 Cashman, John R.,Ryan, Daniel,McKeithan, Wesley L.,Okolotowicz, Karl,Gomez-Galeno, Jorge,Johnson, Mark,Sampson, Kevin J.,Kass, Robert S.,Pezhouman, Arash,Karagueuzian, Hrayr S.,Mercola, Mark. "Antiarrhythmic Hit to Lead Refinement in a Dish Using Patient-Derived iPSC Cardiomyocytes". . p. 5384 - 5403. Retrieved 2021/05/29.
• 2、 -. "Method for synthesizing mexiletine chloride". . . Retrieved 2019/03/15.