1-tert-Butyl-3-ethylbenzene

Base Information

• Chemical Name: 1-tert-Butyl-3-ethylbenzene
• CAS No.: 14411-56-4
• Molecular Formula: C12H18
• Molecular Weight: 162.275
• Hs Code.: 2902909090
• European Community (EC) Number: 678-029-9
• DSSTox Substance ID: DTXSID20162619
• Nikkaji Number: J2.641.361C
• Wikidata: Q83031328
• Mol file: 14411-56-4.mol

Synonyms:1-tert-Butyl-3-ethylbenzene;14411-56-4;1-(tert-butyl)-3-ethylbenzene;1-t-Butyl-3-ethylbenzene;Benzene, 1-(1,1-dimethylethyl)-3-ethyl-;1-(1,1-dimethylethyl)-3-ethylbenzene;Benzene,1-(1,1-dimethylethyl)-3-ethyl-;1-tert-butyl-3-ethyl-benzene;DTXSID20162619;MFCD00060845;AS-76524;B1739;CS-0334086;FT-0637077;D88851;A808176

Chemical Property of 1-tert-Butyl-3-ethylbenzene

Chemical Property:

• Melting Point: -75.4 °C
• Refractive Index: 1.4910-1.4930
• Boiling Point: 203.6 °C at 760 mmHg
• Flash Point: 71 °C
• PSA: 0.00000
• Density: 0.858 g/cm³
• LogP: 3.54650
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 162.140850574
• Heavy Atom Count: 12
• Complexity: 130

Purity/Quality:

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

1-tert-Butyl-3-ethylbenzene ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-tert-Butyl-3-ethylbenzene

There total 14 articles about 1-tert-Butyl-3-ethylbenzene 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:

tert.-butyl lithium (594-19-4) + (Ethylbenzene)tricarbonylchromium (12203-31-5) → ethylbenzene (100-41-4,27536-89-6) + 1-(tert-butyl)-3-ethylbenzene (14411-56-4) + 4-ethyl-tert-butylbenzene (7364-19-4)

Guidance literature:

With N-Bromosuccinimide; Yield given. Multistep reaction; 1) THF / -40 deg C / 2h 2) -40 deg C to r.t./ 1h;

DOI:10.1021/jo01301a002

Reference yield:

ethylbenzene (100-41-4,27536-89-6) + tert-butyl alcohol (75-65-0) → 1,4-diethylbenzene (105-05-5) + 4-tert-Butylstyrene (1746-23-2,26009-55-2) + 1-(tert-butyl)-3-ethylbenzene (14411-56-4) + 4-ethyl-tert-butylbenzene (7364-19-4) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1)

Guidance literature:

With ZSM-5⁽²⁵⁾ zeolite; at 350 ℃; regioselective reaction; Catalytic behavior; Gas phase; Flow reactor;

DOI:10.1016/S1872-2067(11)60482-8

Reference yield:

ethylbenzene (100-41-4,27536-89-6) + tert-butyl alcohol (75-65-0) → m-diethylbenzene (141-93-5) + 1,4-diethylbenzene (105-05-5) + 4-tert-Butylstyrene (1746-23-2,26009-55-2) + 1-(tert-butyl)-3-ethylbenzene (14411-56-4) + 4-ethyl-tert-butylbenzene (7364-19-4) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1)

Guidance literature:

With ZSM-5⁽²⁵⁾ zeolite; at 400 ℃; regioselective reaction; Catalytic behavior; Gas phase; Flow reactor;

DOI:10.1016/S1872-2067(11)60482-8

upstream raw materials:

1,3-di-tert-butyl-5-ethylbenzene

toluene

tert.-butyl lithium

(Ethylbenzene)tricarbonylchromium

Downstream raw materials:

2-ethyl-1-bromo-4-tert-butyl-benzene

1-(2-ethyl-4-tert-butyl-phenyl)-ethanone

2-methylsulfanyl-4-(3-hydroxypropyl)-6-(3-tert-butyl-methyl-phenyl)-pyrimidine

4-(3-tert-butyl-phenyl)-6-(3-oxo-propyl)-pyrimidine-2-carbonitrile

Refernces

• 1、 Pushparaj, Hemalatha,Mani, Ganesh,Muthiahpillai, Palanichamy,Velayutham, Murugesan,Park, Yong-Ki,Choi, Won Choon,Jang, Hyun Tae. "Effects of crystallinity of ZSM-5 zeolite on para-selective tert-butylation of ethylbenzene". . p. 294 - 304. Retrieved 2013/04/10.