1,4-Diethylbenzene

Base Information

• Chemical Name: 1,4-Diethylbenzene
• CAS No.: 105-05-5
• Molecular Formula: C10H14
• Molecular Weight: 134.221
• Hs Code.: 2902 90 00
• European Community (EC) Number: 203-265-2
• UNII: 0PSM16X42D
• DSSTox Substance ID: DTXSID4026711
• Nikkaji Number: J43.478G
• Wikidata: Q27115785
• Metabolomics Workbench ID: 130671
• ChEMBL ID: CHEMBL3187283
• Mol file: 105-05-5.mol

Synonyms:1,4-diethylbenzene

Chemical Property of 1,4-Diethylbenzene

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 0.99 mm Hg ( 20 °C)
• Melting Point: -43 °C
• Refractive Index: n20/D 1.495(lit.)
• Boiling Point: 183.1 °C at 760 mmHg
• Flash Point: 56.7 °C
• PSA: 0.00000
• Density: 0.865 g/cm³
• LogP: 2.81140
• Storage Temp.: Store below +30°C.
• Solubility.: 24.8mg/l
• Water Solubility.: It is insoluble in water. But soluble in ethanol, benzene,carbon tetrachloride.
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 134.109550447
• Heavy Atom Count: 10
• Complexity: 66

Purity/Quality:

99% ^*data from raw suppliers

1,4-diethylbenzene 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 10-36/37/38
• Safety Statements: 26-36

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)CC
• General Description: 1,4-Diethylbenzene (also known as *p*-diethylbenzene) is a shape-selective product formed through the alkylation of ethylbenzene, particularly under optimized catalytic conditions using modified ZSM-5 zeolites. High selectivity (up to ~98%) for *para*-diethylbenzene is achieved by controlling catalyst properties such as acidity, pore structure, and crystal size, while suppressing isomerization through reduced strong acid sites and narrowed pore dimensions. Modified ZSM-5 catalysts, including phosphate- or arsenic(III)-treated variants, demonstrate superior *para*-selectivity due to transition-state selectivity and restricted diffusion effects. Optimal reaction conditions (e.g., 380 °C, ethylbenzene:ethanol molar ratio of 4:1) further enhance yield and selectivity.

Technology Process of 1,4-Diethylbenzene

There total 80 articles about 1,4-Diethylbenzene 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: 30.0%

trifluoromethanesulfonic acid ethyl ester (425-75-2) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → ethylbenzene (100-41-4,27536-89-6) + 1,4-diethylbenzene (105-05-5) + ortho-diethylbenzene (253185-02-3,135-01-3)

Guidance literature:

for 2h; Yields of byproduct given; Heating;

Reference yield: 12.0%

4-methyl-4-phenylcyclohex-2-enone (17429-36-6) → o-xylene (95-47-6) + 1-Methyl-3-ethylbenzene (620-14-4) + 2-Ethyltoluene (611-14-3) + ethylbenzene (100-41-4,27536-89-6) + m-diethylbenzene (141-93-5) + 1,4-diethylbenzene (105-05-5)

Guidance literature:

With chloranil; Product distribution; 1.) 510 deg C, 12 Torr; 2.) benzene, reflux, 20 h; other conditions investigated;

DOI:10.1002/hlca.19810640319

Reference yield: 10.0%

4-methyl-4-phenylcyclohex-2-enone (17429-36-6) → 1-Methyl-3-ethylbenzene (620-14-4) + 2-Ethyltoluene (611-14-3) + m-diethylbenzene (141-93-5) + 1,4-diethylbenzene (105-05-5) + ortho-diethylbenzene (253185-02-3,135-01-3) + 3-ethyl-o-xylene (933-98-2)

Guidance literature:

With chloranil; Product distribution; 1.) 510 deg C, 12 Torr; 2.) benzene, reflux, 20 h; other conditions investigated;

DOI:10.1002/hlca.19810640319

upstream raw materials:

4-chloro(ethylbenzene)

ethyl bromide

ethylbenzene

4-ethylacetophenone

Downstream raw materials:

4-(2,5-diethyl-phenyl)-4-oxo-butyric acid

2,4-diethyl-benzenesulfonic acid

4-ethylacetophenone

1,4-diethyl-2-nitro-benzene

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