(4-t-Butylbenzoyl)acetone

Base Information

• Chemical Name: (4-t-Butylbenzoyl)acetone
• CAS No.: 29681-97-8
• Molecular Formula: C14H18O2
• Molecular Weight: 218.296
• DSSTox Substance ID: DTXSID601245164
• Nikkaji Number: J3.248.239B
• Mol file: 29681-97-8.mol

Synonyms:(4-t-butylbenzoyl)acetone;29681-97-8;SCHEMBL1177079;RECKYPXSRZFZJV-UHFFFAOYSA-N;DTXSID601245164;AKOS009112609;1-[4-(1,1-Dimethylethyl)phenyl]-1,3-butanedione

Chemical Property of (4-t-Butylbenzoyl)acetone

Chemical Property:

• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 218.130679813
• Heavy Atom Count: 16
• Complexity: 265

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of (4-t-Butylbenzoyl)acetone

There total 4 articles about (4-t-Butylbenzoyl)acetone 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: 62.0%

carbon monoxide (201230-82-2) + 1-tert-butyl-4-iodobenzene (35779-04-5) + acetone (67-64-1) → 1-(4-(tert-butyl)phenyl)butane-1,3-dione (29681-97-8)

Guidance literature:

With bis[chloro(1,2,3-trihapto-allylbenzene)palladium(II)]; di-(1-adamantyl)-n-butylphosphine; caesium carbonate; at 60 ℃; for 36h; under 2250.23 Torr; Glovebox; Inert atmosphere; Autoclave;

DOI:10.1002/chem.201302590

Reference yield:

acetone (67-64-1) → 1-(4-(tert-butyl)phenyl)butane-1,3-dione (29681-97-8)

Guidance literature:

With sodium hydride; In toluene; at 40 ℃; for 7h; Reflux;

DOI:10.1055/s-0036-1588900

Reference yield:

4'-t-butylacetophenone (943-27-1) + ethyl acetate (141-78-6) → 1-(4-(tert-butyl)phenyl)butane-1,3-dione (29681-97-8)

Guidance literature:

With sodium ethanolate; In tetrahydrofuran; at 25 ℃;

DOI:10.1021/jm061121y

upstream raw materials:

4'-t-butylacetophenone

ethyl acetate

carbon monoxide

1-tert-butyl-4-iodobenzene

Downstream raw materials:

3--1,2,3-triphenylcyclopropene

2-mercapto-6-(4-t-butylphenyl)-4H-thiopyran-4-one

(Z)-N-(4-(4-tert-butylphenyl)-4-oxobut-2-en-2-yl)acetamide

N-(4-(4-tert-butylphenyl)-4-oxobutan-2-yl)acetamide

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