4-tert-Butyl-2-ethoxy-benzoic acid methyl ester

Base Information

• Chemical Name: 4-tert-Butyl-2-ethoxy-benzoic acid methyl ester
• CAS No.: 870007-39-9
• Molecular Formula: C14H20O3
• Molecular Weight: 236.311
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID30696576
• Wikidata: Q82626240
• Mol file: 870007-39-9.mol

Synonyms:870007-39-9;4-tert-Butyl-2-ethoxy-benzoic acid methyl ester;methyl 4-tert-butyl-2-ethoxybenzoate;Methyl 4-(tert-butyl)-2-ethoxybenzoate;METHYL 4-TERT-BUTYL-2-ETHOXY-BENZOATE;4-TERT-BUTYL-2-ETHOXY-BENZOICACIDMETHYLESTER;SCHEMBL1547094;DTXSID30696576;MSBDQSVHWOJXCZ-UHFFFAOYSA-N;VJB00739;MFCD11501371;AKOS022172755;AM805712;AS-67421;CS-0035817;FT-0713108

Chemical Property of 4-tert-Butyl-2-ethoxy-benzoic acid methyl ester

Chemical Property:

• PSA: 35.53000
• LogP: 3.16940
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 236.14124450
• Heavy Atom Count: 17
• Complexity: 255

Purity/Quality:

99% ^*data from raw suppliers

methyl4-tert-butyl-2-ethoxybenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC1=C(C=CC(=C1)C(C)(C)C)C(=O)OC

Technology Process of 4-tert-Butyl-2-ethoxy-benzoic acid methyl ester

There total 3 articles about 4-tert-Butyl-2-ethoxy-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:

methanol (67-56-1) + 4-tert-butyl-2-ethoxy-1-iodo-benzene (870007-40-2) + carbon monoxide (201230-82-2) → 4-(tert-butyl)-2-ethoxy-benzoic acid methyl ester (870007-39-9)

Guidance literature:

With triethylamine; bis-triphenylphosphine-palladium(II) chloride; In DMF (N,N-dimethyl-formamide); at 65 ℃; under 2068.65 Torr;

Reference yield:

3-tert-butylphenyol (585-34-2) → 4-(tert-butyl)-2-ethoxy-benzoic acid methyl ester (870007-39-9)

Guidance literature:

Multi-step reaction with 3 steps

1.1: potassium hydroxide; iodine / water / 0.08 h

1.2: pH 7

2.1: potassium carbonate / ethanol / Heating / reflux

3.1: triethylamine / bis-triphenylphosphine-palladium(II) chloride / DMF (N,N-dimethyl-formamide) / 65 °C / 2068.65 Torr

With potassium hydroxide; iodine; potassium carbonate; triethylamine; bis-triphenylphosphine-palladium(II) chloride; In DMF (N,N-dimethyl-formamide); ethanol; water;

Reference yield:

2-iodo-5-(1,1-dimethylethyl)phenol (20942-70-5) → 4-(tert-butyl)-2-ethoxy-benzoic acid methyl ester (870007-39-9)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / ethanol / Heating / reflux

2: triethylamine / bis-triphenylphosphine-palladium(II) chloride / DMF (N,N-dimethyl-formamide) / 65 °C / 2068.65 Torr

With potassium carbonate; triethylamine; bis-triphenylphosphine-palladium(II) chloride; In DMF (N,N-dimethyl-formamide); ethanol;

upstream raw materials:

methanol

4-tert-butyl-2-ethoxy-1-iodo-benzene

carbon monoxide

3-tert-butylphenyol

Downstream raw materials:

(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazole

(4S*,5R*)-4,5-bis(4-chlorophenyl)-2-(4-(tert-butyl)-2-ethoxy-phenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole

C₃₁H₃₆Cl₂N₂O

(4S,5R)-4-[[4-[[4,5-bis(4-chlorophenyl)-2-[4-(tert-butyl)-2-ethoxy-phenyl]-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]carbonyl]-1-piperazinyl]acetyl]-morpholine