Benzoic acid, 4-(1-hydroxy-2-methyl-3-butenyl)-, methyl ester

Base Information

• Chemical Name: Benzoic acid, 4-(1-hydroxy-2-methyl-3-butenyl)-, methyl ester
• CAS No.: 169827-16-1
• Molecular Formula: C13H16O3
• Molecular Weight: 220.268
• DSSTox Substance ID: DTXSID70479229
• Nikkaji Number: J2.105.798C
• Mol file: 169827-16-1.mol

Synonyms:169827-16-1;Benzoic acid, 4-(1-hydroxy-2-methyl-3-butenyl)-, methyl ester;DTXSID70479229

Chemical Property of Benzoic acid, 4-(1-hydroxy-2-methyl-3-butenyl)-, methyl ester

Chemical Property:

• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 220.109944368
• Heavy Atom Count: 16
• Complexity: 242

Purity/Quality:

99.90% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Benzoic acid, 4-(1-hydroxy-2-methyl-3-butenyl)-, methyl ester

There total 5 articles about Benzoic acid, 4-(1-hydroxy-2-methyl-3-butenyl)-, 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:

2-acetoxy-3-butene (6737-11-7) + 4-(methoxycarbonyl)benzyl alcohol (6908-41-4,58590-49-1) → methyl 4-((1S,2S)-1-hydroxy-2-methylbut-3-enyl)benzoate (944385-09-5) + methyl 4-(1-hydroxy-2-methylbut-3-en-1-yl)benzoate (169827-16-1)

Guidance literature:

2-acetoxy-3-butene; With bis(1,5-cyclooctadiene)diiridium(I) dichloride; (S)-C₃-TUNEPHOS; 2-nitro-4-carboxybenzonitrile; caesium carbonate; In tetrahydrofuran; at 90 ℃; for 0.5h; Inert atmosphere;

4-(methoxycarbonyl)benzyl alcohol; In tetrahydrofuran; at 90 ℃; for 48h; optical yield given as %ee; enantioselective reaction; Inert atmosphere;

DOI:10.1021/ja808857w

Reference yield:

2-acetoxy-3-butene (6737-11-7) + methyl 4-formylbenzoate (1571-08-0) → methyl 4-((1S,2S)-1-hydroxy-2-methylbut-3-enyl)benzoate (944385-09-5) + methyl 4-(1-hydroxy-2-methylbut-3-en-1-yl)benzoate (169827-16-1)

Guidance literature:

2-acetoxy-3-butene; With bis(1,5-cyclooctadiene)diiridium(I) dichloride; (S)-C₃-TUNEPHOS; 2-nitro-4-carboxybenzonitrile; caesium carbonate; In tetrahydrofuran; at 90 ℃; for 0.5h; Inert atmosphere;

methyl 4-formylbenzoate; With isopropyl alcohol; In tetrahydrofuran; at 90 ℃; for 48h; optical yield given as %ee; enantioselective reaction; Inert atmosphere;

DOI:10.1021/ja808857w

Reference yield:

2-acetoxy-3-butene (6737-11-7) + 4-(methoxycarbonyl)benzyl alcohol (6908-41-4,58590-49-1) → methyl 4-((1S,2S)-1-hydroxy-2-methylbut-3-enyl)benzoate (944385-09-5) + C13H16O3 (169827-16-1)

Guidance literature:

With potassium phosphate; [(S)-(+)-5,5'-bis(diphenylphosphino)-4,4'-bi-1,3-benzodioxole][4-cyano-3-nitrobenzenecarboxylato] [1,2,3-eta-2-propenyl Ir(III)]; water; In tetrahydrofuran; at 60 ℃; for 48h; optical yield given as %ee; enantioselective reaction; Inert atmosphere;

DOI:10.1021/jo200068q

upstream raw materials:

2-acetoxy-3-butene

4-(methoxycarbonyl)benzyl alcohol

methyl 4-formylbenzoate

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