1,3-Propanedione, 1-(2-hydroxy-5-methylphenyl)-3-(4-methylphenyl)-

Base Information

• Chemical Name: 1,3-Propanedione, 1-(2-hydroxy-5-methylphenyl)-3-(4-methylphenyl)-
• CAS No.: 88952-37-8
• Molecular Formula: C17H16O3
• Molecular Weight: 268.312
• DSSTox Substance ID: DTXSID70357811
• Wikidata: Q82137937

Synonyms:1,3-Propanedione, 1-(2-hydroxy-5-methylphenyl)-3-(4-methylphenyl)-;Oprea1_539501;88952-37-8;DTXSID70357811;AKOS005159285;SR-01000210582;SR-01000210582-1

Chemical Property of 1,3-Propanedione, 1-(2-hydroxy-5-methylphenyl)-3-(4-methylphenyl)-

Chemical Property:

• XLogP3: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 268.109944368
• Heavy Atom Count: 20
• Complexity: 355

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: CC1=CC=C(C=C1)C(=O)CC(=O)C2=C(C=CC(=C2)C)O

Technology Process of 1,3-Propanedione, 1-(2-hydroxy-5-methylphenyl)-3-(4-methylphenyl)-

There total 8 articles about 1,3-Propanedione, 1-(2-hydroxy-5-methylphenyl)-3-(4-methylphenyl)- 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%

2-acetyl-4-methylphenyl 4-methylbenzoate (4010-25-7) → 1-(2-hydroxy-5-methylphenyl)-3-(4-methylphenyl)propane-1,3-dione (88952-37-8)

Guidance literature:

With pyridine; potassium hydroxide; at 50 ℃; for 1.5h;

DOI:10.1021/jm020839k

Reference yield: 51.0%

5-methyl-2-hydroxyacetophenone (1450-72-2) + 4-methylbenzoic acid ethyl ester (94-08-6) → 1-(2-hydroxy-5-methylphenyl)-3-(4-methylphenyl)propane-1,3-dione (88952-37-8)

Guidance literature:

With sodium hydride; In tetrahydrofuran; at 70 ℃; for 2h;

DOI:10.1021/acs.orglett.7b01531

Reference yield:

5-methyl-2-hydroxyacetophenone (1450-72-2) → 1-(2-hydroxy-5-methylphenyl)-3-(4-methylphenyl)propane-1,3-dione (88952-37-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 82 percent / pyridine / 0.5 h / 50 °C

2: 96 percent / pyridine; KOH / 1.5 h / 50 °C

With pyridine; potassium hydroxide; 1: Schotten-Baumann reaction / 2: Baker Venkataraman rearrangement;

DOI:10.1021/jm020839k

upstream raw materials:

2-acetyl-4-methylphenyl 4-methylbenzoate

p-cresol

5-methyl-2-hydroxyacetophenone

1-acetoxy-4-methylbenzene

Downstream raw materials:

1a,7a-Dihydro-5-methyl-1a-(4-methylphenyl)-7H-oxireno<1>benzopyran-7-one

4',6-Dimethyl-3-hydroxyflavone

6-methyl-2-(p-tolyl)-4H-chromen-4-one

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