1-(4-Methoxyphenyl)-3,3-dimethylbutan-2-one

Base Information

• Chemical Name: 1-(4-Methoxyphenyl)-3,3-dimethylbutan-2-one
• CAS No.: 65853-51-2
• Molecular Formula: C13H18O2
• Molecular Weight: 206.285
• DSSTox Substance ID: DTXSID50392700
• Nikkaji Number: J1.599.886E
• Wikidata: Q82191074
• Mol file: 65853-51-2.mol

Synonyms:1-(4-methoxyphenyl)-3,3-dimethylbutan-2-one;65853-51-2;SCHEMBL13012117;DTXSID50392700;1-(4-Methoxyphenyl)-3,3-dimethyl-2-butanone

Chemical Property of 1-(4-Methoxyphenyl)-3,3-dimethylbutan-2-one

Chemical Property:

• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 207

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)CC1=CC=C(C=C1)OC

Technology Process of 1-(4-Methoxyphenyl)-3,3-dimethylbutan-2-one

There total 10 articles about 1-(4-Methoxyphenyl)-3,3-dimethylbutan-2-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: 44.0%

3,3-dimethyl-2-(trimethylsilyl)oxy-1-butene (17510-46-2) + 4-methoxy-aniline (104-94-9) → 3,3-dimethyl-1-(4-methoxyphenyl)butan-2-one (65853-51-2)

Guidance literature:

With tert.-butylnitrite; water; salicylic acid; In acetonitrile; at 20 ℃; for 3h; Inert atmosphere; Schlenk technique;

DOI:10.1002/adsc.201800427

Reference yield: 34.0%

1-(3,3-dimethylbut-1-yn-1-yl)-4-methoxybenzene (66582-09-0) → 3,3-dimethyl-1-(4-methoxyphenyl)butan-2-one (65853-51-2) + 1-(4-methoxyphenyl)-3,3-dimethylbutan-1-one (85157-92-2)

Guidance literature:

With [(THD-Dipp)AuCl]; silver trifluoromethanesulfonate; In 1,4-dioxane; water; at 80 ℃; for 24h; regioselective reaction; Sealed tube;

DOI:10.1039/d1cc01837j

Reference yield:

(E)-1-(3,3-dimethylbut-1-en-1-yl)-4-methoxybenzene (79958-53-5) → 3,3-dimethyl-1-(4-methoxyphenyl)butan-2-one (65853-51-2) + 1-(4-methoxyphenyl)-3,3-dimethylbutan-1-one (85157-92-2)

Guidance literature:

With water; oxygen; palladium dichloride; In N,N-dimethyl-formamide; at 100 ℃; Title compound not separated from byproducts.;

DOI:10.1039/b103066n

upstream raw materials:

pinacolone enolate anion

para-iodoanisole

diethyl phosphite

O-potassio-3,3-dimethyl-2-butanone

Downstream raw materials:

1-(4-methoxyphenyl)-3,3-dimethylbutan-2-amine

1-(3,5-dibromo-4-hydroxyphenyl)-3,3-dimethylbutan-2-one oxime

1-(3,5-dibromo-4-hydroxyphenyl)-3,3-dimethylbutan-2-one

1-(4-hydroxyphenyl)-3,3-dimethylbutan-2-one oxime