4-Methylphenyl heptanoate

Base Information

• Chemical Name: 4-Methylphenyl heptanoate
• CAS No.: 71662-19-6
• Molecular Formula: C14H20O2
• Molecular Weight: 220.312
• European Community (EC) Number: 275-784-2
• DSSTox Substance ID: DTXSID50992244
• Nikkaji Number: J183.102J
• Wikidata: Q63391615
• Mol file: 71662-19-6.mol

Synonyms:4-Methylphenyl heptanoate;71662-19-6;p-Cresyl heptanoate;EINECS 275-784-2;p-Tolyl heptanoate;4-Methylphenyl heptanoate #;SCHEMBL13401891;DTXSID50992244;Q63391615

Chemical Property of 4-Methylphenyl heptanoate

Chemical Property:

• Vapor Pressure: 0.000949mmHg at 25°C
• Refractive Index: 1.492
• Boiling Point: 303.1 °C at 760 mmHg
• Flash Point: 108.7 °C
• PSA: 26.30000
• Density: 0.975 g/cm³
• LogP: 3.87080
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 220.146329876
• Heavy Atom Count: 16
• Complexity: 193

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(=O)OC1=CC=C(C=C1)C

Technology Process of 4-Methylphenyl heptanoate

There total 1 articles about 4-Methylphenyl heptanoate 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: 96.0%

p-cresol (106-44-5) + heptanoic dithioperoxyanhydride → p-tolyl heptanoate (71662-19-6)

Guidance literature:

With dmap; triethylamine; In dichloromethane; at 20 ℃; for 1h;

DOI:10.1021/acs.orglett.6b02818

Reference yield:

diphenylether (101-84-8) + p-tolyl heptanoate (71662-19-6) → 1-(2-hydroxy-5-methyl-phenyl)-heptan-1-one (74604-13-0) + 1-(4-phenoxy-phenyl)-heptan-1-one

Guidance literature:

With aluminium trichloride; nitrobenzene;

DOI:10.1021/ja01614a049

Reference yield:

p-tolyl heptanoate (71662-19-6) → 1-(2-hydroxy-5-methyl-phenyl)-heptan-1-one (74604-13-0)

Guidance literature:

With aluminium trichloride; at 120 ℃;

upstream raw materials:

p-cresol

Downstream raw materials:

1-(2-hydroxy-5-methyl-phenyl)-heptan-1-one

Refernces