1-(5-Acetyl-2-hydroxyphenyl)-3-methylbutan-1-one

Base Information

• Chemical Name: 1-(5-Acetyl-2-hydroxyphenyl)-3-methylbutan-1-one
• CAS No.: 62458-64-4
• Molecular Formula: C13H16O3
• Molecular Weight: 220.268
• Hs Code.: 2914501900
• DSSTox Substance ID: DTXSID30536185
• Nikkaji Number: J90.200D
• Wikidata: Q82410773
• Mol file: 62458-64-4.mol

Synonyms:1-(5-Acetyl-2-hydroxyphenyl)-3-methylbutan-1-one;1-(5-acetyl-2-hydroxyphenyl)-3-methyl-1-butanone;62458-64-4;DTXSID30536185;CHEBI:168687;SXPHHWILAWXFLE-UHFFFAOYSA-N;4-Hydroxy-3-isovalerylacetophenone;4'-Hydroxy-3'-isovalerylacetophenone

Chemical Property of 1-(5-Acetyl-2-hydroxyphenyl)-3-methylbutan-1-one

Chemical Property:

• Melting Point: 64–66°C
• PSA: 54.37000
• LogP: 2.82360
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 220.109944368
• Heavy Atom Count: 16
• Complexity: 270

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-(5-Acetyl-2-hydroxyphenyl)-3-methylbutan-1-one

There total 7 articles about 1-(5-Acetyl-2-hydroxyphenyl)-3-methylbutan-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: 73.0%

Benzoic acid 4-acetyl-2-(3-methyl-butyryl)-phenyl ester (92757-71-6) → 4'-hydroxy-3'-(3-methylbutanoyl)acetophenone (62458-64-4) + 6-Acetyl-3-isopropyl-2-phenyl-chromen-4-one (92757-75-0) + benzoic acid (65-85-0,8013-63-6)

Guidance literature:

With potassium carbonate; tetrabutylammomium bromide; In acetone; for 2.5h; Heating;

Reference yield: 51.0%

3-Methyl-butyric acid 4-acetyl-phenyl ester (73618-86-7) → 4'-hydroxy-3'-(3-methylbutanoyl)acetophenone (62458-64-4)

Guidance literature:

With aluminium trichloride; at 140 - 160 ℃; for 2.5h;

Reference yield:

4-Hydroxyacetophenone (99-93-4) → 4'-hydroxy-3'-(3-methylbutanoyl)acetophenone (62458-64-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 96 percent / NaOH / TBAH / CH₂Cl₂ / 1.5 h / Ambient temperature

2: 1) 60percent AlCl₃ / 3 h / 150 °C

With sodium hydroxide; aluminium trichloride; tetra(n-butyl)ammonium hydroxide; In dichloromethane;

upstream raw materials:

3-Methyl-butyric acid 4-acetyl-phenyl ester

Benzoic acid 4-acetyl-2-(3-methyl-butyryl)-phenyl ester

isopentanoyl chloride

4-Hydroxyacetophenone

Downstream raw materials:

1-[5-Acetyl-2-(1,1-dimethyl-allyloxy)-phenyl]-3-methyl-butan-1-one

Piloselloidon

1-(5-acetyl-2-methoxyphenyl)-3-methylbut-2-en-1-one

6-acetyl-8-isovaleryl-2,2-dimethyl-chromene