4-Ethylcatechol

Base Information

• Chemical Name: 4-Ethylcatechol
• CAS No.: 1124-39-6
• Molecular Formula: C8H10O2
• Molecular Weight: 138.166
• Hs Code.: 29072990
• European Community (EC) Number: 214-397-5
• UNII: 574JV8BYR2
• DSSTox Substance ID: DTXSID50150029
• Nikkaji Number: J203.362C
• Wikidata: Q27261467
• Pharos Ligand ID: 4AP6VK7N6S9H
• Metabolomics Workbench ID: 48875
• ChEMBL ID: CHEMBL1276241
• Mol file: 1124-39-6.mol

Synonyms:4-ethylcatechol

Chemical Property of 4-Ethylcatechol

Chemical Property:

• Vapor Pressure: 0.00346mmHg at 25°C
• Melting Point: 37-40°C
• Refractive Index: 1.578
• Boiling Point: 273.3 °C at 760 mmHg
• PKA: 9.90±0.10(Predicted)
• Flash Point: 134.1 °C
• PSA: 40.46000
• Density: 1.159 g/cm³
• LogP: 1.66020
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 138.068079557
• Heavy Atom Count: 10
• Complexity: 103

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Ethylcatechol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 36/37/38-41-37/38-22
• Safety Statements: 26-36/37/39-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=CC(=C(C=C1)O)O
• Uses: 4-Ethylcatechol is one of the main phenolic off-flavour markers in French ciders.

Technology Process of 4-Ethylcatechol

There total 42 articles about 4-Ethylcatechol 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: 99.0%

4-Ethylphenol (123-07-9) → 4-ethylcatechol (1124-39-6)

Guidance literature:

With Agaricus bisporus tyrosinase; oxygen; ascorbic acid; In water; at 20 ℃; for 24h; pH=7; Na-phosphate buffer; Enzymatic reaction;

DOI:10.1016/j.bmc.2011.11.018

Reference yield: 95.0%

4-ethylveratrole (5888-51-7) → 4-ethylcatechol (1124-39-6)

Guidance literature:

With 1,3-dimethyl-2-imidazolidinone; lithium diisopropyl amide; In tetrahydrofuran; n-heptane; ethylbenzene; at 185 ℃; for 12h;

DOI:10.1021/jo961191k

Reference yield: 90.0%

4-Ethylguaiacol (2785-89-9) → 4-ethylcatechol (1124-39-6)

Guidance literature:

With hydrogenchloride; In water; at 250 ℃; for 6h; under 37503.8 Torr; Time; Autoclave; Inert atmosphere; Green chemistry;

DOI:10.1039/d0gc04268d

upstream raw materials:

1-(3,4-dihydroxyphenyl)ethan-1-one

4-Ethylguaiacol

2-chloro-3',4'-dihydroxyacetophenone

4-ethylveratrole

Downstream raw materials:

4-Ethylguaiacol

5-ethyl-2-methoxyphenol

4-ethylveratrole

3-ethylcyclopentanone

Refernces

• 1、 Stadler, Richard H.,Welti, Dieter H.,Staempfli, Andreas A.,Fay, Laurent B.. "Thermal decomposition of caffeic acid in model systems: Identification of novel tetraoxygenated phenylindan isomers and their stability in aqueous solution". . p. 898 - 905. Retrieved 1996.
• 2、 Bomon, Jeroen,Bal, Mathias,Achar, Tapas Kumar,Sergeyev, Sergey,Wu, Xian,Wambacq, Ben,Lemière, Filip,Sels, Bert F.,Maes, Bert U. W.. "Efficient demethylation of aromatic methyl ethers with HCl in water". supporting information. p. 1995 - 2009. Retrieved 2021/03/26.
• 3、 Bordet, Alexis,Goclik, Lisa,Leitner, Walter,Offner-Marko, Lisa. "Selective hydrodeoxygenation of hydroxyacetophenones to ethyl-substituted phenol derivatives using a FeRu?SILP catalyst". supporting information. p. 9509 - 9512. Retrieved 2020/09/02.