Ethyl 4-isopropylbenzoylformate

Base Information

• Chemical Name: Ethyl 4-isopropylbenzoylformate
• CAS No.: 34906-84-8
• Molecular Formula: C13H16O3
• Molecular Weight: 220.268
• Hs Code.: 2918300090
• European Community (EC) Number: 675-577-0
• DSSTox Substance ID: DTXSID30374529
• Wikidata: Q82163148
• Mol file: 34906-84-8.mol

Synonyms:34906-84-8;ethyl 4-isopropylbenzoylformate;Ethyl 4-iso-propylbenzoylformate;ethyl 2-oxo-2-(4-propan-2-ylphenyl)acetate;ethyl 2-(4-isopropylphenyl)-2-oxoacetate;ETHYL4-ISO-PROPYLBENZOYLFORMATE;SCHEMBL2124530;DTXSID30374529;MFCD06201711;AKOS010879709;FS-5076;CS-0361412;ethyl 4-iso-propylbenzoylformate, AldrichCPR;FT-0760312;F71725

Chemical Property of Ethyl 4-isopropylbenzoylformate

Chemical Property:

• Vapor Pressure: 0.000614mmHg at 25°C
• Boiling Point: 310.1°C at 760 mmHg
• Flash Point: 134.3°C
• PSA: 43.37000
• Density: 1.061g/cm³
• LogP: 2.55580
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 220.109944368
• Heavy Atom Count: 16
• Complexity: 250

Purity/Quality:

98% ^*data from raw suppliers

Ethyl4-isopropylbenzoylformate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 4-isopropylbenzoylformate

There total 4 articles about Ethyl 4-isopropylbenzoylformate 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: 60.0%

Isopropylbenzene (98-82-8) + Ethyl oxalyl chloride (4755-77-5) → ethyl 2-(4-isopropylphenyl)-2-oxoacetate (34906-84-8)

Guidance literature:

With aluminium trichloride; In nitrobenzene;

DOI:10.1021/jm00137a002

Reference yield:

Ethyl isocyanoacetate (2999-46-4) + C17H21NO3S → ethyl 2-(4-isopropylphenyl)-2-oxoacetate (34906-84-8)

Guidance literature:

Ethyl isocyanoacetate; C₁₇H₂₁NO₃S; 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-isopropylphenyl)-4-methylbenzenesulfonamide (349138-85-8) → ethyl 2-(4-isopropylphenyl)-2-oxoacetate (34906-84-8)

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:

ethanol

2-(4-isopropylphenyl)-2-oxoacetic acid

Isopropylbenzene

Ethyl oxalyl chloride

Downstream raw materials:

ethyl hydroxy(4-isopropylphenyl)acetate

1-(p-Cumyl)-3-azabicyclo<3.1.0>hexan

1-(p-Cumyl)-1,2-cyclopropan-dicarboximid

Brom-(4-isopropyl-phenyl)-essigsaeure-ethylester