1-(4-Ethylphenyl)butane-1,3-dione

Base Information

• Chemical Name: 1-(4-Ethylphenyl)butane-1,3-dione
• CAS No.: 58278-92-5
• Molecular Formula: C12H14O2
• Molecular Weight: 190.242
• DSSTox Substance ID: DTXSID50604178
• Nikkaji Number: J3.166.990A
• Wikidata: Q82501969
• Mol file: 58278-92-5.mol

Synonyms:1-(4-ethylphenyl)butane-1,3-dione;58278-92-5;1-(4-ETHYL-PHENYL)-BUTANE-1,3-DIONE;1-(4-ethylphenyl)-1,3-butanedione;SCHEMBL10377340;DTXSID50604178;AWIWGSJPMJMLFL-UHFFFAOYSA-N;DB-311046;CS-0275762;EN300-1126181

Chemical Property of 1-(4-Ethylphenyl)butane-1,3-dione

Chemical Property:

• Vapor Pressure: 0.000552mmHg at 25°C
• Melting Point: 128-132 °C
• Refractive Index: 1.511
• Boiling Point: 311.8°C at 760 mmHg
• PKA: 8.93±0.10(Predicted)
• Flash Point: 116.6°C
• PSA: 34.14000
• Density: 1.034g/cm³
• LogP: 2.41080
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 190.099379685
• Heavy Atom Count: 14
• Complexity: 212

Purity/Quality:

97% ^*data from raw suppliers

1-(4-ETHYL-PHENYL)BUTANE-1,3-DIONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=CC=C(C=C1)C(=O)CC(=O)C

Technology Process of 1-(4-Ethylphenyl)butane-1,3-dione

There total 4 articles about 1-(4-Ethylphenyl)butane-1,3-dione 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: 93.0%

1-bromo-4-ethylbenzene (1585-07-5) + carbon monoxide (201230-82-2) + acetylacetone (123-54-6,81235-32-7) → 1-(4-ethylphenyl)butane-1,3-dione (58278-92-5)

Guidance literature:

With dichloro(1,5-cyclooctadiene)palladium(II); triethylamine; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; magnesium chloride; In 1,4-dioxane; at 80 ℃; for 18h; Sealed tube;

DOI:10.1021/acs.orglett.9b01423

Reference yield: 71.36%

4-ethylacetophenone (937-30-4) + ethyl acetate (141-78-6) → 1-(4-ethylphenyl)butane-1,3-dione (58278-92-5)

Guidance literature:

With sodium ethanolate; In ethanol; Reflux;

DOI:10.1155/2010/947215

Reference yield:

ethylbenzene (100-41-4,27536-89-6) → 1-(4-ethylphenyl)butane-1,3-dione (58278-92-5)

Guidance literature:

Multi-step reaction with 2 steps

1: AlCl₃ / -20 °C

2: NaOC₂H₅

With aluminium trichloride; sodium ethanolate;

upstream raw materials:

4-ethylacetophenone

ethyl acetate

ethylbenzene

1-bromo-4-ethylbenzene

Downstream raw materials:

(7-chloro-3-methyl-4H-benzo[1,4]thiazin-2-yl)-(4-ethyl-phenyl)-methanone

(7-ethoxy-3-methyl-4H-benzo[1,4]thiazin-2-yl)-(4-ethyl-phenyl)-methanone

1-(4-azidophenyl)-5-(4-ethylphenyl)-3-methyl-1H-pyrazole

4-(5-(4-ethylphenyl)-3-methyl-1H-pyrazol-1-yl)-N-methylaniline

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