Propyl 3,4,5-trimethoxybenzoate

Base Information

• Chemical Name: Propyl 3,4,5-trimethoxybenzoate
• CAS No.: 6178-45-6
• Molecular Formula: C13H18 O5
• Molecular Weight: 254.283
• European Community (EC) Number: 228-225-1
• UNII: J2W7BC2P46
• DSSTox Substance ID: DTXSID90210772
• Nikkaji Number: J211.440B
• Wikidata: Q83085544
• Mol file: 6178-45-6.mol

Synonyms:Propyl 3,4,5-trimethoxybenzoate;6178-45-6;EINECS 228-225-1;J2W7BC2P46;UNII-J2W7BC2P46;SCHEMBL9680396;DTXSID90210772;AKOS008947948;3,4,5-Trimethoxybenzoic acid propyl ester;BENZOIC ACID, 3,4,5-TRIMETHOXY-, PROPYL ESTER

Chemical Property of Propyl 3,4,5-trimethoxybenzoate

Chemical Property:

• Vapor Pressure: 0.000663mmHg at 25°C
• Boiling Point: 308.9°C at 760 mmHg
• Flash Point: 131.1°C
• PSA: 53.99000
• Density: 1.094g/cm³
• LogP: 2.27920
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 254.11542367
• Heavy Atom Count: 18
• Complexity: 242

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Propyl 3,4,5-trimethoxybenzoate

There total 3 articles about Propyl 3,4,5-trimethoxybenzoate 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: 100.0%

Propyl gallate (121-79-9,56274-95-4) + methyl iodide (74-88-4) → 3,4,5-trimethoxybenzoic acid propyl ester (6178-45-6)

Guidance literature:

With potassium carbonate; In acetone; for 48h; Reflux;

DOI:10.1055/s-0029-1218684

Reference yield: 86.0%

propan-1-ol (71-23-8) + 3,4,5-trimethoxy-benzaldehyde (86-81-7) → 3,4,5-trimethoxybenzoic acid propyl ester (6178-45-6)

Guidance literature:

With 3-mesityl-4-methylthiazol-3-ium bis((trifluoromethyl)sulfonyl)imide; dimethyl sulfoxide; 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran; Electrochemical reaction; Inert atmosphere; Flow reactor;

DOI:10.1021/acs.orglett.5b01459

Reference yield:

propan-1-ol (71-23-8) + Eudesmic acid (118-41-2) → 3,4,5-trimethoxybenzoic acid propyl ester (6178-45-6)

Guidance literature:

With hydrogenchloride;

upstream raw materials:

propan-1-ol

Eudesmic acid

Propyl gallate

methyl iodide

Downstream raw materials:

(3,4,5-trimethoxyphenyl)methanol

Refernces

• 1、 Baumert, Miriam,Albrecht, Markus,Winkler, Henrik D. F.,Schalley, Christoph A.. "Tuning the polarity of hierarchically assembled helicates". experimental part. p. 953 - 958. Retrieved 2010/06/11.