5-Ethyl-o-cresol

Base Information

• Chemical Name: 5-Ethyl-o-cresol
• CAS No.: 1687-65-6
• Molecular Formula: C9H12O
• Molecular Weight: 136.194
• European Community (EC) Number: 216-876-4
• UNII: 277PHG0V74
• DSSTox Substance ID: DTXSID40168597
• Nikkaji Number: J195.332J
• Wikidata: Q83038209
• Mol file: 1687-65-6.mol

Synonyms:5-Ethyl-o-cresol;5-Ethyl-2-methylphenol;1687-65-6;2-methyl-5-ethylphenol;5-Ethyl-2-methyl-phenol;Phenol, 5-ethyl-2-methyl-;277PHG0V74;EINECS 216-876-4;Phenol,5-ethyl-2-methyl-;o-Cresol, 5-ethyl-;UNII-277PHG0V74;SCHEMBL1003897;DTXSID40168597

Chemical Property of 5-Ethyl-o-cresol

Chemical Property:

• Vapor Pressure: 0.058mmHg at 25°C
• Melting Point: 15°C
• Refractive Index: 1.533
• Boiling Point: 225.4 °C at 760 mmHg
• PKA: 10.41±0.10(Predicted)
• Flash Point: 99.4 °C
• Density: 0.994 g/cm³
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 136.088815002
• Heavy Atom Count: 10
• Complexity: 101

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=CC(=C(C=C1)C)O

Technology Process of 5-Ethyl-o-cresol

There total 13 articles about 5-Ethyl-o-cresol 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: 82.0%

3-hydroxy-4-methyl-2H-pyran-2-one (942499-01-6) + (E)-1-nitrobut-1-ene (27675-37-2) → 2-methyl,5-ethyl-phenol (1687-65-6)

Guidance literature:

With aluminum (III) chloride; 2,6-di-tert-butyl-4-methyl-phenol; In 1,2-dichloro-benzene; at 150 ℃; for 16h; Inert atmosphere; Sealed tube;

DOI:10.1021/acs.orglett.0c02157

Reference yield: 71.0%

d(4)-methanol (811-98-3) + 1-ethyl-4-methyl-4-nitrocyclohexa-2,5-dienyl methyl ether (343942-17-6) → 2-methyl,5-ethyl-phenol (1687-65-6) + 5-ethyl-2-methylphenyl methyl ether (79744-81-3) + 2-ethyl-4-methylphenyl methyl ether (79744-78-8) + 4-ethyl-2-(2)H3methoxytoluene

Guidance literature:

In water-d2; at 35 ℃; Product distribution;

Reference yield:

4-methylethylbenzene (622-96-8) → CH3C6H4CH(CH3)OH (536-50-5) + 2-methyl,5-ethyl-phenol (1687-65-6) + para-methylacetophenone (122-00-9)

Guidance literature:

With Titanium substituted ZSM-5; dihydrogen peroxide; In butanone; at 80 ℃; for 12h; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

DOI:10.1006/jcat.1994.1285

upstream raw materials:

1-(3-hydroxy-4-methylphenyl)ethanone

5-ethyl-2-methylphenylamine

d⁽⁴⁾-methanol

1-ethyl-4-methyl-4-nitrocyclohexa-2,5-dienyl methyl ether

Downstream raw materials:

(5-ethyl-2-methyl-phenoxy)-acetic acid

Refernces

• 1、 -. "2,5-DIALKYL-4-H/HALO/ETHER-PHENOL COMPOUNDS". . . Retrieved 2016/12/22.
• 2、 -. "Compounds that modulate PPAR activity and methods of preparation". . . Retrieved 2008/06/13.