5-Carboxyvanillic acid

Base Information

• Chemical Name: 5-Carboxyvanillic acid
• CAS No.: 2134-91-0
• Molecular Formula: C9H8 O6
• Molecular Weight: 212.159
• Hs Code.: 2918990090
• European Community (EC) Number: 218-366-7
• DSSTox Substance ID: DTXSID60175607
• Nikkaji Number: J298.721J
• Wikidata: Q27155553
• Mol file: 2134-91-0.mol

Synonyms:5-carboxyvanillate;5-carboxyvanillic acid;5CVA cpd

Chemical Property of 5-Carboxyvanillic acid

Chemical Property:

• Vapor Pressure: 4.29E-09mmHg at 25°C
• Boiling Point: 455.6°Cat760mmHg
• Flash Point: 188.2°C
• PSA: 104.06000
• Density: 1.549g/cm³
• LogP: 0.79720
• Storage Temp.: Refrigerator
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 212.03208797
• Heavy Atom Count: 15
• Complexity: 263

Purity/Quality:

98%Min ^*data from raw suppliers

5-CarboxyvanillicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=CC(=C1O)C(=O)O)C(=O)O

Technology Process of 5-Carboxyvanillic acid

There total 24 articles about 5-Carboxyvanillic 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:

6,6'-dihydroxy-5,5'-dimethoxy-biphenyl-3,3'-dicarbaldehyde (2092-49-1) → 3,4-Dihydroxybenzoic acid (99-50-3) + 3,4-dihydroxy-5-methoxybenzoic acid (3934-84-7) + 4-hydroxy-5-methoxyisophthalic acid (2134-91-0)

Guidance literature:

With potassium superoxide; sphingobacterium sp. T₂ manganese superoxide dismutase; In dimethyl sulfoxide; for 1h; pH=7.8; Inert atmosphere; Enzymatic reaction;

DOI:10.1021/acschembio.8b00557

Reference yield:

3-methoxy-4-hydroxybenzoic acid (121-34-6) + potassium hydrogencarbonate (298-14-6) → 4-hydroxy-5-methoxyisophthalic acid (2134-91-0)

Guidance literature:

With 5-carboxyvanilate decarboxylase from Sphingmonas paucimobilis SYK-6 species, protein 1; In aq. phosphate buffer; dimethyl sulfoxide; at 30 ℃; for 24h; pH=8.5; Reagent/catalyst; Enzymatic reaction;

DOI:10.1016/j.tetlet.2018.09.019

Reference yield:

5-formylvanillin (2931-90-0) → 4-hydroxy-5-methoxyisophthalic acid (2134-91-0)

Guidance literature:

With sodium hydroxide; silver nitrate;

DOI:10.1002/hlca.19530360324

upstream raw materials:

5-formylvanillin

3-formyl-4-hydroxy-5-methoxybenzoic acid

3-carboxy-4-hydroxy-5-methoxybenzaldehyde

4,5-dimethoxy-isophthalic acid

Downstream raw materials:

4-hydroxy-5-methoxy-isophthalic acid dimethyl ester

4,5-dihydroxy-1,3-benzenedisulfonic acid