Benzoic acid, 3,4,5-tris[[(3S)-3,7-dimethyloctyl]oxy]-, methyl ester

Base Information

• Chemical Name: Benzoic acid, 3,4,5-tris[[(3S)-3,7-dimethyloctyl]oxy]-, methyl ester
• CAS No.: 798567-89-2
• Molecular Formula: C38H68O5
• Molecular Weight: 604.955
• DSSTox Substance ID: DTXSID20478641
• Wikidata: Q82312141
• Mol file: 798567-89-2.mol

Synonyms:798567-89-2;Benzoic acid, 3,4,5-tris[[(3S)-3,7-dimethyloctyl]oxy]-, methyl ester;DTXSID20478641

Chemical Property of Benzoic acid, 3,4,5-tris[[(3S)-3,7-dimethyloctyl]oxy]-, methyl ester

Chemical Property:

• XLogP3: 14
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 26
• Exact Mass: 604.50667527
• Heavy Atom Count: 43
• Complexity: 641

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCCC(C)CCOC1=CC(=CC(=C1OCCC(C)CCCC(C)C)OCCC(C)CCCC(C)C)C(=O)OC
• Isomeric SMILES: C[C@@H](CCCC(C)C)CCOC1=CC(=CC(=C1OCC[C@@H](C)CCCC(C)C)OCC[C@@H](C)CCCC(C)C)C(=O)OC

Technology Process of Benzoic acid, 3,4,5-tris[[(3S)-3,7-dimethyloctyl]oxy]-, methyl ester

There total 6 articles about Benzoic acid, 3,4,5-tris[[(3S)-3,7-dimethyloctyl]oxy]-, 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: 90.0%

methyl galloate (99-24-1) + (S)-1-bromo-3,7-dimethyloctane (3383-83-3,59965-20-7,72746-96-4,79434-89-2) → methyl 3,4,5-tris[(S)-3,7-dimethyloctyloxy]benzoate (798567-89-2)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 70 ℃; for 4h; Inert atmosphere;

Reference yield: 90.0%

methyl 3,4,5-(3,7-(S)-dimethyl-6-octenyloxy)benzoate (798567-88-1) → methyl 3,4,5-tris[(S)-3,7-dimethyloctyloxy]benzoate (798567-89-2)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In tetrahydrofuran; for 12h; under 760.051 Torr;

DOI:10.1016/j.tetlet.2010.06.124

Reference yield: 85.0%

methyl galloate (99-24-1) + (S)-3,7-dimethyloctyl 4-methylbenzenesulfonate (79397-78-7) → methyl 3,4,5-tris[(S)-3,7-dimethyloctyloxy]benzoate (798567-89-2)

Guidance literature:

With tetrabutylammomium bromide; potassium carbonate; In acetone; at 55 ℃;

DOI:10.1021/jacs.0c06921

upstream raw materials:

methyl 3,4,5-(3,7-(S)-dimethyl-6-octenyloxy)benzoate

methyl galloate

(S)-1-bromo-3,7-dimethyloctane

(S)-citronellyl bromide

Downstream raw materials:

3,4,5-tris(((S)-3,7-dimethyloctyl)oxy)benzoic acid

3,4,5-tri((S)-3,7-dimethyloctyloxy)benzoic acid chloride

2,6-bis[3,4,5-tri(3,7-(S)-dimethyl-octyloxy)-benzoylamino]-4-iodo-toluene

2,6-bis[3,4,5-tri(3,7-(S)-dimethyl-octyloxy)-benzoylamino]-4-trimethylsilylethynyl-toluene