4-(3-Oxobutyl)benzoic acid methyl ester

Base Information

• Chemical Name: 4-(3-Oxobutyl)benzoic acid methyl ester
• CAS No.: 74248-99-0
• Molecular Formula: C12H14O3
• Molecular Weight: 206.241
• DSSTox Substance ID: DTXSID30448815
• Nikkaji Number: J2.811.709D
• Wikidata: Q82267981
• Mol file: 74248-99-0.mol

Synonyms:Methyl 4-(3-oxobutyl)benzoate;4-(3-oxobutyl)benzoic acid methyl ester;74248-99-0;SCHEMBL1629577;DTXSID30448815;RFKQUJVVAPULID-UHFFFAOYSA-N;4-(4-carbomethoxyphenyl)butan-2-one;AKOS015260858;4-(4-carbomethoxyphenyl) butan-2-one;CS-0455411;methyl 2-(4-methoxycarbonylphenyl)ethyl ketone;EN300-1837936

Chemical Property of 4-(3-Oxobutyl)benzoic acid methyl ester

Chemical Property:

• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 206.094294304
• Heavy Atom Count: 15
• Complexity: 227

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 4-(3-Oxobutyl)benzoic acid methyl ester

There total 16 articles about 4-(3-Oxobutyl)benzoic acid methyl ester 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: 98.0%

methyl vinyl ketone (78-94-4,25038-87-3) + 4-methoxycarbonylphenylboronic acid (99768-12-4) → methyl 2-(4-methoxycarbonylphenyl)ethyl ketone (74248-99-0)

Guidance literature:

With potassium phosphate; chloro(1,5-cyclooctadiene)rhodium(I) dimer; In 1,4-dioxane; water; at 60 ℃; Glovebox;

DOI:10.1016/j.chempr.2021.02.029

Reference yield: 90.0%

2-hydroxy-3-butene (598-32-3) + methyl 4-iodobenzoate (619-44-3) → methyl 2-(4-methoxycarbonylphenyl)ethyl ketone (74248-99-0)

Guidance literature:

palladium diacetate; tetrabutyl-ammonium chloride; sodium hydrogencarbonate; In N,N-dimethyl-formamide; at 30 - 55 ℃;

DOI:10.1016/S0040-4039(00)71252-4

Reference yield: 83.0%

methyl 4-iodobenzoate (619-44-3) + butanone (78-93-3) → methyl 2-(4-methoxycarbonylphenyl)ethyl ketone (74248-99-0)

Guidance literature:

With 2-amino-N-isopropylacetamide; palladium diacetate; silver trifluoroacetate; acetic acid; at 20 - 80 ℃; for 24.25h; Sealed tube;

DOI:10.1002/adsc.201800489

upstream raw materials:

2-hydroxy-3-butene

methyl 4-iodobenzoate

methyl 4-(3-oxobut-1-enyl)benzoate

Methyl 4-chlorobenzoate

Downstream raw materials:

4-(4-hydroxymethylphenyl)butan-2-ol

N-[2-(4-Carbomethoxyphenyl)-1-methylpropyl]-2-hydroxy-2-(4-hydroxy-3-hydroxymethylphenyl) ethanamine

4-(4-carboxyphenyl)butan-2-one

1,1-bis(p-methoxycarbonylphenyl)butan-3-one