4-Ethyltoluene

Base Information

• Chemical Name: 4-Ethyltoluene
• CAS No.: 622-96-8
• Molecular Formula: C9H12
• Molecular Weight: 120.194
• Hs Code.: 29029090
• European Community (EC) Number: 210-761-2
• NSC Number: 74177
• UNII: G6JY83VLB5
• DSSTox Substance ID: DTXSID9029194
• Nikkaji Number: J43.561I,J2.585.381D
• Wikipedia: 4-Ethyltoluene
• Wikidata: Q24300547
• Metabolomics Workbench ID: 125789
• ChEMBL ID: CHEMBL195384
• Mol file: 622-96-8.mol

Synonyms:1-ethyl-4-methylbenzene;4-ethyltoluene;p-ethyltoluene

Chemical Property of 4-Ethyltoluene

Chemical Property:

• Melting Point: -62oC
• Refractive Index: n20/D 1.495(lit.)
• Boiling Point: 162oC
• Flash Point: 36oC
• PSA: 0.00000
• Density: 0.86
• LogP: 2.55740
• Storage Temp.: Flammables area
• Solubility.: 94.9mg/l (experimental)
• Water Solubility.: Insoluble in water.
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 120.093900383
• Heavy Atom Count: 9
• Complexity: 68.1

Purity/Quality:

99% ^*data from raw suppliers

4-Ethyltoluene >97.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R10:Flammable.
• Hazard Codes: Xn
• Statements: 10-65
• Safety Statements: 23-24/25-62

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Aromatic Solvents
• Canonical SMILES: CCC1=CC=C(C=C1)C
• Uses: 4-Ethyltoluene is used as intermediates.

Technology Process of 4-Ethyltoluene

There total 195 articles about 4-Ethyltoluene 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:

ethene (74-85-1) + toluene (108-88-3,15644-74-3,16713-13-6) → 1-Methyl-3-ethylbenzene (620-14-4) + 2-Ethyltoluene (611-14-3) + 4-methylethylbenzene (622-96-8)

Guidance literature:

H-ZSM-5 catalyst; at 400 ℃; Product distribution; alkylation of benzene and momosubstituted benzenes with ethylene over H-ZSM-5 and mordenite-H catalysts; isomerization of ethylarenes over H-mordenite;

Reference yield:

ethene (74-85-1) + toluene (108-88-3,15644-74-3,16713-13-6) → 2-Ethyltoluene (611-14-3) + 4-methylethylbenzene (622-96-8) + p-butyltoluene (1595-05-7) + 2-butyltoluene (1595-11-5) + 1-hexyl-4-methyl-benzene (1595-01-3) + 1-n-hexyl-2-methylbenzene (1595-10-4)

Guidance literature:

With C₃₁H₂₇Br₂NNiP₂; In dichloromethane; at 50 ℃; for 0.5h; under 380.026 Torr; Inert atmosphere;

DOI:10.1002/ejic.200900256

Reference yield:

ethene (74-85-1) + toluene (108-88-3,15644-74-3,16713-13-6) → 2-Ethyltoluene (611-14-3) + 4-methylethylbenzene (622-96-8) + 2,4-diethyl-1-methylbenzene (1758-85-6) + 1,3-diethyl-2-methyl-benzene (13632-95-6)

Guidance literature:

With aluminum (III) chloride; In dichloromethane; at 50 ℃; for 0.5h; under 380.026 Torr; Inert atmosphere;

DOI:10.1002/ejic.200900256

upstream raw materials:

oxirane

para-xylene

diethyl sulfate

4-dichloroiodanyl-toluene

Downstream raw materials:

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

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

2-Acetoxy-4-(1-nitroethyl)toluol

p-(n-propyl)ethylbenzene

Refernces

• 1、 Krtil, Jan,Cejka, Jiri,Wichterlova, Blanka. "Zeolite silylation for the enhancement of para-selectivity in toluene alkylation with ethylene". . p. 337 - 346. Retrieved 1997.
• 2、 Shi, Jiale,Yuan, Tao,Zheng, Meifang,Wang, Xinchen. "Metal-Free Heterogeneous Semiconductor for Visible-Light Photocatalytic Decarboxylation of Carboxylic Acids". . p. 3040 - 3047. Retrieved 2021/03/09.
• 3、 Patel, Anish,Patel, Anjali. "Designing of Highly Active and Sustainable Encapsulated Stabilized Palladium Nanoclusters as well as Real Exploitation for Catalytic Hydrogenation in Water". . p. 803 - 820. Retrieved 2020/08/12.