3-(2-(tert-Butoxy)-2-oxoethoxy)benzoic acid

Base Information

• Chemical Name: 3-(2-(tert-Butoxy)-2-oxoethoxy)benzoic acid
• CAS No.: 313709-63-6
• Molecular Formula: C13H16O5
• Molecular Weight: 252.26300
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID70465162
• Wikidata: Q82290906
• Mol file: 313709-63-6.mol

Synonyms:3-(2-(tert-Butoxy)-2-oxoethoxy)benzoic acid;313709-63-6;3-(2-tert-butoxy-2-oxoethoxy)benzoic acid;3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoic acid;3-[2-(tert-butoxy)-2-oxoethoxy]benzoic acid;3-Carboxyphenoxyacetic acid tert-butyl ester;3-(2-(tert-Butoxy)-2-oxoethoxy)benzoicacid;SCHEMBL1928759;DTXSID70465162;BRTRVSNTDAQAIJ-UHFFFAOYSA-N;MFCD19440642;AKOS016008257;DS-16784;3-(2-(t-Butoxy)-2-oxoethoxy)benzoic acid;FT-0725956;EN300-298144;O10858;Z227741746

Chemical Property of 3-(2-(tert-Butoxy)-2-oxoethoxy)benzoic acid

Chemical Property:

• PSA: 72.83000
• LogP: 2.10530
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 252.09977361
• Heavy Atom Count: 18
• Complexity: 305

Purity/Quality:

99%min ^*data from raw suppliers

3-(2-(tert-Butoxy)-2-oxoethoxy)benzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)COC1=CC=CC(=C1)C(=O)O

Technology Process of 3-(2-(tert-Butoxy)-2-oxoethoxy)benzoic acid

There total 6 articles about 3-(2-(tert-Butoxy)-2-oxoethoxy)benzoic acid 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: 80.0%

di-tert-butyl dicarbonate (24424-99-5) + 3-carboxyphenoxyacetic acid (1878-61-1) → 3-Carboxyphenoxyacetic acid tert-butyl ester (313709-63-6)

Guidance literature:

dmap; In acetonitrile;

DOI:10.1021/jm0609869

Reference yield:

methyl 3-hydroxybenzoate (19438-10-9) → 3-Carboxyphenoxyacetic acid tert-butyl ester (313709-63-6)

Guidance literature:

Multi-step reaction with 2 steps

1.1: K₂CO₃ / tetrahydrofuran / 1 h

1.2: tetrahydrofuran

2.1: LiOH; H₂O / tetrahydrofuran / 20 °C

With lithium hydroxide; water; potassium carbonate; In tetrahydrofuran;

DOI:10.1021/jm0609869

Reference yield:

3-Carboxyphenol (99-06-9) → 3-Carboxyphenoxyacetic acid tert-butyl ester (313709-63-6)

Guidance literature:

Multi-step reaction with 3 steps

1.1: 93.7 percent / acetyl chloride / 8 h / Heating

2.1: K₂CO₃ / tetrahydrofuran / 1 h

2.2: tetrahydrofuran

3.1: LiOH; H₂O / tetrahydrofuran / 20 °C

With lithium hydroxide; water; potassium carbonate; acetyl chloride; In tetrahydrofuran;

DOI:10.1021/jm0609869

upstream raw materials:

methyl 3-[2-(tert-butoxy)-2-oxoethoxy]benzoate

di-tert-butyl dicarbonate

3-carboxyphenoxyacetic acid

methyl 3-hydroxybenzoate

Downstream raw materials:

(3-carbamoyl-phenoxy)-acetic acid

2-(3-(-(S)-5-((S)-1-amino-3-(3-chlorophenyl)-1-oxopropan-2-ylamino)-4-(3-hydroxy-4-methyl-2-nitrobenzamido)-5-oxopentylcarbamoyl)-phenoxy)acetic acid

Refernces

• 1、 -. "Chemical compounds". . . Retrieved 2008/06/13.