Methyl 2-ethoxy-4-(1-hydroxy-2-methylpropan-2-yl)benzoate

Base Information

• Chemical Name: Methyl 2-ethoxy-4-(1-hydroxy-2-methylpropan-2-yl)benzoate
• CAS No.: 870007-45-7
• Molecular Formula: C14H20O4
• Molecular Weight: 252.31
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID70696570
• Wikidata: Q82626231
• Mol file: 870007-45-7.mol

Synonyms:870007-45-7;methyl 2-ethoxy-4-(1-hydroxy-2-methylpropan-2-yl)benzoate;SCHEMBL2005611;DTXSID70696570;IHCXOGFCIOLSOP-UHFFFAOYSA-N;FT-0711151;methyl 2-ethoxy-4-(2-hydroxy-1,1-dimethylethyl)benzoate;METHYL 2-ETHOXY-4-(2-HYDROXY-1,1-DIMETHYL-ETHYL)-BENZOATE

Chemical Property of Methyl 2-ethoxy-4-(1-hydroxy-2-methylpropan-2-yl)benzoate

Chemical Property:

• PSA: 55.76000
• LogP: 2.14180
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 252.13615911
• Heavy Atom Count: 18
• Complexity: 275

Purity/Quality:

2-ETHOXY-4-(2-HYDROXY-1,1-DIMETHYL-ETHYL)-BENZOIC ACID METHYL ESTER 95.00% ^*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)CO)C(=O)OC

Technology Process of Methyl 2-ethoxy-4-(1-hydroxy-2-methylpropan-2-yl)benzoate

There total 3 articles about Methyl 2-ethoxy-4-(1-hydroxy-2-methylpropan-2-yl)benzoate 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: 48.0%

methanol (67-56-1) + 2-ethoxy-4-(2-hydroxy-1,1-dimethylethyl)iodobenzene (870007-47-9) + carbon monoxide (201230-82-2) → methyl 2-ethoxy-4-(2-hydroxy-1,1-dimethylethyl)benzoate (870007-45-7)

Guidance literature:

With triethylamine; palladium diacetate; at 80 ℃; for 18h;

Reference yield:

ethyl dimethyl-3-ethoxyphenylacetate (328897-98-9) → methyl 2-ethoxy-4-(2-hydroxy-1,1-dimethylethyl)benzoate (870007-45-7)

Guidance literature:

Multi-step reaction with 3 steps

1: Iodine monochloride / acetic acid / 18 h / 5 - 20 °C

2: dimethylsulfide borane complex / tetrahydrofuran; diethyl ether / 72 h / 20 °C

3: triethylamine / palladium diacetate / 18 h / 80 °C

With dimethylsulfide borane complex; Iodine monochloride; triethylamine; palladium diacetate; In tetrahydrofuran; diethyl ether; acetic acid;

Reference yield:

ethyl dimethyl-(3-ethoxy-4-iodophenyl)acetate (870007-46-8) → methyl 2-ethoxy-4-(2-hydroxy-1,1-dimethylethyl)benzoate (870007-45-7)

Guidance literature:

Multi-step reaction with 2 steps

1: dimethylsulfide borane complex / tetrahydrofuran; diethyl ether / 72 h / 20 °C

2: triethylamine / palladium diacetate / 18 h / 80 °C

With dimethylsulfide borane complex; triethylamine; palladium diacetate; In tetrahydrofuran; diethyl ether;

upstream raw materials:

methanol

2-ethoxy-4-(2-hydroxy-1,1-dimethylethyl)iodobenzene

carbon monoxide

ethyl dimethyl-3-ethoxyphenylacetate