Ethyl 4-n-butylbenzoylformate

Base Information

• Chemical Name: Ethyl 4-n-butylbenzoylformate
• CAS No.: 80120-35-0
• Molecular Formula: C14H18O3
• Molecular Weight: 234.29
• Hs Code.: 2918300090
• European Community (EC) Number: 675-604-6
• Mol file: 80120-35-0.mol

Synonyms:Ethyl 4-n-butylbenzoylformate;80120-35-0;ethyl 2-(4-butylphenyl)-2-oxoacetate;SCHEMBL2123187;MFCD06201705;ethyl2-(4-butylphenyl)-2-oxoacetate;AKOS006022075;FS-4303;CS-0364574

Chemical Property of Ethyl 4-n-butylbenzoylformate

Chemical Property:

• Vapor Pressure: 0.000115mmHg at 25°C
• Boiling Point: 336°C at 760 mmHg
• Flash Point: 148.2°C
• PSA: 43.37000
• Density: 1.049g/cm³
• LogP: 2.77500
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 234.125594432
• Heavy Atom Count: 17
• Complexity: 252

Purity/Quality:

98% ^*data from raw suppliers

(4-Butylphenyl)oxoaceticacidethylester ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC1=CC=C(C=C1)C(=O)C(=O)OCC

Technology Process of Ethyl 4-n-butylbenzoylformate

There total 3 articles about Ethyl 4-n-butylbenzoylformate 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:

p-bromobutylbenzene (41492-05-1) + oxalic acid diethyl ester (95-92-1) → ethyl 2-(4-butylphenyl)-2-oxoacetate (80120-35-0)

Guidance literature:

p-bromobutylbenzene; With iodine; magnesium; In tetrahydrofuran; Inert atmosphere;

oxalic acid diethyl ester; In tetrahydrofuran; at -78 - 20 ℃; for 14h; Inert atmosphere;

DOI:10.1021/ol202808n

Reference yield:

Ethyl isocyanoacetate (2999-46-4) + C18H23NO3S → ethyl 2-(4-butylphenyl)-2-oxoacetate (80120-35-0)

Guidance literature:

Ethyl isocyanoacetate; C₁₈H₂₃NO₃S; With sodium acetate; In N,N-dimethyl acetamide; at 25 ℃; Inert atmosphere; Schlenk technique;

With copper(II) bis(trifluoromethanesulfonate); In dichloromethane; at 25 ℃; Inert atmosphere; Schlenk technique;

DOI:10.1002/anie.201508161

Reference yield:

N-(4-butylphenyl)-4-methylbenzenesulfonamide (1156-55-4) → ethyl 2-(4-butylphenyl)-2-oxoacetate (80120-35-0)

Guidance literature:

Multi-step reaction with 2 steps

1.1: iodosylbenzene / 0.08 h / 25 °C / Inert atmosphere; Schlenk technique

2.1: sodium acetate / N,N-dimethyl acetamide / 25 °C / Inert atmosphere; Schlenk technique

2.2: 25 °C / Inert atmosphere; Schlenk technique

With iodosylbenzene; sodium acetate; In N,N-dimethyl acetamide;

DOI:10.1002/anie.201508161

upstream raw materials:

p-bromobutylbenzene

oxalic acid diethyl ester

Ethyl isocyanoacetate

N-(4-butylphenyl)-4-methylbenzenesulfonamide

Downstream raw materials:

3-(2-(4-butylphenyl)acryloyl)oxazolidin-2-one

C₂₂H₂₅NO₃S

(R,E)-ethyl 2-[(tert-butylsulfinyl)imino]-2-(4-butylphenyl)acetate

(R)-ethyl 2-(4-butylphenyl)-2-[(R)-1,1-dimethylethylsulfinamido]acetate

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