Cetraric acid

Base Information

• Chemical Name: Cetraric acid
• CAS No.: 489-49-6
• Molecular Formula: C20H18 O9
• Molecular Weight: 402.358
• European Community (EC) Number: 207-697-2
• UNII: 38E6XBV79E
• DSSTox Substance ID: DTXSID10197632
• Nikkaji Number: J9.381E
• Wikidata: Q27256777
• Mol file: 489-49-6.mol

Synonyms:Cetraric acid;489-49-6;Cetrarin;EINECS 207-697-2;UNII-38E6XBV79E;38E6XBV79E;9-ETHOXYMETHYL-4-FORMYL-3,8-DIHYDROXY-1,6-DIMETHYL-11-OXODIBENZO[B,E][1,4]DIOXEPIN-7-CARBOXYLIC ACID;9-Ethoxymethyl-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxodibenzo(b,e)(1,4)dioxepin-7-carboxylic acid;STICTIN;CETRARIC ACID [MI];SCHEMBL2115376;DTXSID10197632;CHEBI:144134;Q27256777;11H-DIBENZO(B,E)(1,4)DIOXEPIN-7-CARBOXYLIC ACID, 9-(ETHOXYMETHYL)-4-FORMYL-3,8-DIHYDROXY-1,6-DIMETHYL-11-OXO-;ISOPHTHALALDEHYDIC ACID, 2-((3-CARBOXY-.ALPHA.5-ETHOXY-4,6-DIHYDROXY-2,5-XYLYL)OXY)-4-HYDROXY-6-METHYL-, .EPSILON.-LACTONE

Chemical Property of Cetraric acid

Chemical Property:

• Vapor Pressure: 3.3E-18mmHg at 25°C
• Boiling Point: 657.9°Cat760mmHg
• PKA: 2.27±0.20(Predicted)
• Flash Point: 235.4°C
• PSA: 139.59000
• Density: 1.48g/cm³
• LogP: 3.08670
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 402.09508215
• Heavy Atom Count: 29
• Complexity: 637

Purity/Quality:

99%, ^*data from raw suppliers

CETRARIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOCC1=C(C(=C(C2=C1OC(=O)C3=C(O2)C(=C(C=C3C)O)C=O)C)C(=O)O)O
• Use Description: 9-ethoxymethyl-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxodibenzo[b,e][1,4]dioxepin-7-carboxylic acid is a chemical compound with potential applications in various fields. In the field of pharmaceuticals and drug development, it can serve as a valuable intermediate for the synthesis of complex organic molecules, potentially including novel drug candidates with therapeutic properties. Its role is pivotal in creating molecules that can target specific biological pathways or receptors, contributing to the advancement of medical treatments. Additionally, in academic research and organic chemistry, this compound can be used for the study of chemical reactions and the development of new synthetic methodologies, aiding in the broader understanding of chemical processes. Its versatility across these fields underscores its significance in drug discovery, chemical research, and the potential improvement of healthcare through the development of new medications.

Technology Process of Cetraric acid

There total 3 articles about Cetraric 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:

→ cetraric acid (489-49-6)

Guidance literature:

With ethanol;

Reference yield:

fumarprotocetraric acid (489-50-9) + ethanol (64-17-5) → cetraric acid (489-49-6)

Guidance literature:

With potassium carbonate;

Reference yield:

ethanol (64-17-5) + protocetraric acid (489-51-0) → cetraric acid (489-49-6)

Guidance literature:

upstream raw materials:

fumarprotocetraric acid

ethanol

protocetraric acid

Downstream raw materials:

orcinol

4,5-dimethylresorcinol