3-Hydroxy-4,5-dimethoxybenzoic acid

Base Information

• Chemical Name: 3-Hydroxy-4,5-dimethoxybenzoic acid
• CAS No.: 1916-08-1
• Molecular Formula: C9H10 O5
• Molecular Weight: 198.175
• Hs Code.: 2918990090
• European Community (EC) Number: 217-630-9
• NSC Number: 19885
• UNII: J6FH4N7RMW
• DSSTox Substance ID: DTXSID90172689
• Nikkaji Number: J199.730K
• Wikidata: Q27160492
• Metabolomics Workbench ID: 49478
• ChEMBL ID: CHEMBL85234
• Mol file: 1916-08-1.mol

Synonyms:3,4-dimethoxy-5-hydroxybenzoic acid;DMHBA

Chemical Property of 3-Hydroxy-4,5-dimethoxybenzoic acid

Chemical Property:

• Vapor Pressure: 2.91E-06mmHg at 25°C
• Melting Point: 197-198°C
• Boiling Point: 374.2°Cat760mmHg
• PKA: 4.23±0.10(Predicted)
• Flash Point: 152.6°C
• PSA: 75.99000
• Density: 1.335g/cm³
• LogP: 1.10760
• Storage Temp.: 2-8°C
• XLogP3: 1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 198.05282342
• Heavy Atom Count: 14
• Complexity: 205

Purity/Quality:

99% ^*data from raw suppliers

5-HydroxyveratricAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=CC(=C1OC)O)C(=O)O

Technology Process of 3-Hydroxy-4,5-dimethoxybenzoic acid

There total 20 articles about 3-Hydroxy-4,5-dimethoxybenzoic 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: 86.0%

3-hydroxy-4,5-dimethoxybenzoate (83011-43-2) → 3-hydroxy-4,5-dimethoxybenzoic acid (1916-08-1)

Guidance literature:

With methanol; sodium hydroxide; at 60 ℃; for 16h; Reagent/catalyst; Temperature; Inert atmosphere;

Reference yield: 35.0%

3,4,5-trihydroxybenzoic acid (149-91-7) + dimethyl sulfate (77-78-1) → 3-hydroxy-4,5-dimethoxybenzoic acid (1916-08-1)

Guidance literature:

With sodium hydroxide; In water; at 20 ℃; for 3.08333h;

DOI:10.1016/j.bmc.2011.08.047

Reference yield:

diazomethane (186581-53-3,908094-01-9,334-88-3) → 3-hydroxy-4,5-dimethoxybenzoic acid (1916-08-1) + Eudesmic acid (118-41-2)

Guidance literature:

Verseifung des Reaktionsprodukts mit wss.-alkoh. oder wss.-methylalkoh. Kalilauge;

DOI:10.1007/BF03263107

upstream raw materials:

3-bromo-4,5-dimethoxybenzoic acid

3-benzoyloxy-4,5-dimethoxy-benzoic acid methyl ester

3-hydroxy-4,5-dimethoxybenzoate

4,5-Dimethoxy-3-nitrobenzoic acid

Downstream raw materials:

3-hydroxy-4,5-dimethoxybenzoate

3-ethoxy-4,5-dimethoxy-benzoic acid

3-acetoxy-4,5-dimethoxybenzoic acid

3,4-dimethoxy-5-(3,4,5-trimethoxy-benzoyloxy)-benzoic acid