Xanthoxyletin

Base Information

• Chemical Name: Xanthoxyletin
• CAS No.: 84-99-1
• Molecular Formula: C15H14O4
• Molecular Weight: 258.2693
• Hs Code.: 2932999099
• NSC Number: 35542
• UNII: 69MPX4M5VD
• DSSTox Substance ID: DTXSID70232891
• Nikkaji Number: J9.335A
• Wikidata: Q27138273
• Pharos Ligand ID: XBWAWN3TW12Y
• Metabolomics Workbench ID: 46288
• ChEMBL ID: CHEMBL501358
• Mol file: 84-99-1.mol

Synonyms:xanthoxyletin

Chemical Property of Xanthoxyletin

Chemical Property:

• Vapor Pressure: 6.81E-08mmHg at 25°C
• Melting Point: 134-135℃ (ethanol )
• Refractive Index: 1.4300 (estimate)
• Boiling Point: 438.6°Cat760mmHg
• Flash Point: 197.2°C
• PSA: 48.67000
• Density: 1.225g/cm³
• LogP: 2.98580
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 258.08920892
• Heavy Atom Count: 19
• Complexity: 437

Purity/Quality:

Xanthoxyletin 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C=CC2=C(O1)C=C3C(=C2OC)C=CC(=O)O3)C

Technology Process of Xanthoxyletin

There total 18 articles about Xanthoxyletin 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: 98.0%

5-hydroxy-xanthyletin (87702-68-9) + methyl iodide (74-88-4) → xanthoxyletin (84-99-1)

Guidance literature:

With potassium carbonate; In acetone;

DOI:10.1016/S0040-4039(00)86283-8

Reference yield: 75.0%

dihydroxanthoxyletin (17053-75-7) → xanthoxyletin (84-99-1)

Guidance literature:

With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In benzene; for 20h; Heating;

DOI:10.1021/ja0286573

Reference yield: 74.6%

7-(1,1-dimethyl-2-propynyloxy)-8-iodo-5-methoxycoumatin (343228-39-7) → xanthoxyletin (84-99-1)

Guidance literature:

With N,N-dimethyl-aniline; for 12h; Heating;

DOI:10.1246/bcsj.53.1070

upstream raw materials:

7-(1,1-dimethyl-2-propynyloxy)-8-iodo-5-methoxycoumatin

5-hydroxy-xanthyletin

methyl iodide

methyl (triphenylphosphoranylidene)acetate

Downstream raw materials:

6-formyl-7-hydroxy-5-methoxycoumarin

7-hydroxy-5-methoxy-6-(phenylhydrazono-methyl)-coumarin