1-(5-Acetyl-2-hydroxyphenyl)-3-methylbut-2-en-1-one

Base Information

• Chemical Name: 1-(5-Acetyl-2-hydroxyphenyl)-3-methylbut-2-en-1-one
• CAS No.: 65580-31-6
• Molecular Formula: C13H14O3
• Molecular Weight: 218.252
• ChEMBL ID: CHEMBL503153
• DSSTox Substance ID: DTXSID40563205
• Nikkaji Number: J932.211F
• Wikidata: Q82447582

Synonyms:1-(5-acetyl-2-hydroxyphenyl)-3-methylbut-2-en-1-one;65580-31-6;CHEMBL503153;DTXSID40563205;1-(5-acetyl-2-hydroxyphenyl)-3-methyl-2-buten-1-one

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

Chemical Property:

• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 218.094294304
• Heavy Atom Count: 16
• Complexity: 313

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

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

There total 3 articles about 1-(5-Acetyl-2-hydroxyphenyl)-3-methylbut-2-en-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: 9.8%

3-Methyl-but-2-enoic acid 4-acetyl-phenyl ester (73618-87-8) → 1-(5-acetyl-2-hydroxyphenyl)-3-methylbut-2-en-1-one (65580-31-6)

Guidance literature:

In ethanol; for 26h; Irradiation;

Reference yield:

4-Hydroxyacetophenone (99-93-4) → 1-(5-acetyl-2-hydroxyphenyl)-3-methylbut-2-en-1-one (65580-31-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 86 percent / pyridine / CHCl₃ / 16 h / Ambient temperature

2: 9.8 percent / ethanol / 26 h / Irradiation

With pyridine; In ethanol; chloroform;

Reference yield:

2-senecionyl-4-(1-hydroxyethyl)-phenol (71135-35-8,79694-79-4) → 1-(5-acetyl-2-hydroxyphenyl)-3-methylbut-2-en-1-one (65580-31-6)

Guidance literature:

Jones oxidation;

DOI:10.1016/0031-9422(81)85172-2

upstream raw materials:

2-senecionyl-4-(1-hydroxyethyl)-phenol

3-Methyl-but-2-enoic acid 4-acetyl-phenyl ester

4-Hydroxyacetophenone

Downstream raw materials:

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

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