Guaiacol valerate

Base Information

• Chemical Name: Guaiacol valerate
• CAS No.: 531-39-5
• Molecular Formula: C12H16O3
• Molecular Weight: 208.257
• UNII: LL7769COGF
• DSSTox Substance ID: DTXSID30365018
• Nikkaji Number: J95.481K
• Wikidata: Q27283054
• Mol file: 531-39-5.mol

Synonyms:guaiacol valerate;Geosot;2-methoxyphenyl pentanoate;531-39-5;Guaiacol valerate [MI];(2-methoxyphenyl) pentanoate;Pentanoic acid, 2-methoxyphenyl ester;UNII-LL7769COGF;Valeric acid, o-methoxyphenyl ester;LL7769COGF;SCHEMBL4085609;DTXSID30365018;AKOS017060359;AN-652/42190962;Q27283054

Chemical Property of Guaiacol valerate

Chemical Property:

• Refractive Index: 1.5000 (estimate)
• Boiling Point: bp 265°
• PSA: 35.53000
• Density: 1.05
• LogP: 2.79080
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 208.109944368
• Heavy Atom Count: 15
• Complexity: 191

Purity/Quality:

95% ^*data from raw suppliers

GUAIACOL VALERATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(=O)OC1=CC=CC=C1OC
• Uses: Detection of copper: Shapiro, Zh. Anal. Khim. 17, 248 (1962).

Technology Process of Guaiacol valerate

There total 1 articles about Guaiacol valerate 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: 88.0%

pentanal (110-62-3) + 2-methoxy-phenol (90-05-1) → pentanoic acid, 2-methoxyphenyl ester (531-39-5)

Guidance literature:

With [4,4′-bis(1,1-dimethylethyl)-2,2′-bipyridine-N1,N1′]bis{3,5-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl-κN]phenyl-κC}iridium(III) hexafluorophosphate; 4,4'-di-tert-butyl-2,2'-bipyridine nickel(II) bromide; In ethyl acetate; at 20 ℃; for 72h; Inert atmosphere; Schlenk technique; Irradiation; Glovebox;

DOI:10.1002/anie.202008897

Reference yield:

pentanoic acid, 2-methoxyphenyl ester (531-39-5) → 1-(4-hydroxy-3-methoxy-phenyl)-pentan-1-one (114515-51-4)

Guidance literature:

With aluminium trichloride; nitrobenzene;

DOI:10.1039/jr9300000280

upstream raw materials:

pentanal

2-methoxy-phenol

Downstream raw materials:

1-(4-hydroxy-3-methoxy-phenyl)-pentan-1-one

Refernces