Hexaethylbenzene

Base Information

• Chemical Name: Hexaethylbenzene
• CAS No.: 604-88-6
• Molecular Formula: C18H30
• Molecular Weight: 246.436
• European Community (EC) Number: 210-077-4
• NSC Number: 3800
• UNII: 48KF43MK6U
• DSSTox Substance ID: DTXSID8060537
• Nikkaji Number: J94.864K
• Wikidata: Q81989117
• Mol file: 604-88-6.mol

Synonyms:Hexaethylbenzene;604-88-6;BENZENE, HEXAETHYL-;1,2,3,4,5,6-Hexaethylbenzene;NSC 3800;EINECS 210-077-4;Benzene, 1,2,3,4,5,6-hexaethyl-;NSC-3800;Hexaetenzee;NSC3800;48KF43MK6U;DTXSID8060537;1,2,3,4,5,6-hexaethyl-benzene;MFCD00048585;STK365514;1,2,3,4,5,6-Hexaethylbenzene #;AKOS005442416;WLN: 2R B2 C2 D2 E2 F2;LS-30377;FT-0626971

Chemical Property of Hexaethylbenzene

Chemical Property:

• Melting Point: 127-129°C
• Refractive Index: 1.4736
• Boiling Point: 298°C
• PSA: 0.00000
• Density: 0.8305
• LogP: 5.06100
• XLogP3: 6.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 6
• Exact Mass: 246.234750957
• Heavy Atom Count: 18
• Complexity: 146

Purity/Quality:

98%min ^*data from raw suppliers

HEXAETHYLBENZENE Aldrich ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Aromatic Hydrocarbons
• Canonical SMILES: CCC1=C(C(=C(C(=C1CC)CC)CC)CC)CC

Technology Process of Hexaethylbenzene

There total 51 articles about Hexaethylbenzene 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: 100.0%

hex-3-yne (928-49-4) → hexaethylbenzene (604-88-6)

Guidance literature:

With palladium on activated charcoal; chloro-trimethyl-silane; In tetrahydrofuran; for 3h; Mechanism; Heating; other alkynes; var. time;

DOI:10.1021/jo00382a039

Reference yield: 57.0%

hex-3-yne (928-49-4) + tetraethylzirconacyclopentadiene → hexaethylbenzene (604-88-6)

Guidance literature:

With dibromobis(triphenylphosphine)nickel(II); In tetrahydrofuran; at 20 ℃; for 1h;

DOI:10.1021/ja990750c

Reference yield: 53.0%

pentaethylacetophenone (77922-78-2) → hexaethylbenzene (604-88-6)

Guidance literature:

With lithium aluminium tetrahydride; diphosphorus tetraiodide; In benzene; for 20h; Heating;

DOI:10.1246/cl.1983.909

upstream raw materials:

ethene

cyclohexane

hex-3-yne

ethyl bromide

Downstream raw materials:

4-ethylidene-1,1,2,3,5,6-hexaethylcyclohexa-2,5-diene

9,10-dicyanoanthracene radical anion

1,2,3,5-Tetramethylbenzene

pentaethyltoluene

Refernces

• 1、 Casitas, Alicia,Krause, Helga,Goddard, Richard,Fürstner, Alois. "Elementary steps of iron catalysis: Exploring the links between iron alkyl and iron olefin complexes for their relevance in C-H activation and C-C bond formation". . p. 1521 - 1526. Retrieved 2015.
• 2、 Sloan et al.. "". . p. 4014. Retrieved 1963.
• 3、 Peterson,Duddey. "". . p. 2865. Retrieved 1963.
• 4、 Yamamoto, Keishi,Tsurugi, Hayato,Mashima, Kazushi. "Alkyne-Induced Facile C-C Bond Formation of Two I2-Alkynes on Dinuclear Tantalum Bis(alkyne) Complexes to Give Dinuclear Tantalacyclopentadienes". . p. 1573 - 1581. Retrieved 2016.
• 5、 Wang, Lijun,Cheng, Jun,Ma, Yingjie,Chen, Qi,Leng, Xuebing,Deng, Liang. "Three-coordinate Bis(N-heterocyclic carbene)iron(0) complexes with alkene and alkyne ligation: Synthesis and characterization". . . Retrieved 2021.
• 6、 Burcher, Benjamin,Sanders, Kevin J.,Benda, Ladislav,Pintacuda, Guido,Jeanneau, Erwann,Danopoulos, Andreas A.,Braunstein, Pierre,Olivier-Bourbigou, Hélène,Breuil, Pierre-Alain R.. "Straightforward Access to Stable, 16-Valence-Electron Phosphine-Stabilized Fe0 Olefin Complexes and Their Reactivity". . p. 605 - 613. Retrieved 2017.
• 7、 Itoh, Keigo,Miura, Narumi,Miyamoto, Ryo,Ohta, Shun,Okazaki, Masaaki,Saitoh, Keiichiro,Satoh, Sora. "Synthesis and Structures of Bis(indolyl)-Coordinated Titanium Dichlorido Complexes and Their Catalytic Application in the Cyclotrimerization of Alkynes". . p. 2826 - 2835. Retrieved 2021/09/02.