1,2,4-Tri-tert-butylbenzene

Base Information

• Chemical Name: 1,2,4-Tri-tert-butylbenzene
• CAS No.: 1459-11-6
• Molecular Formula: C18H30
• Molecular Weight: 246.436
• Hs Code.: 2902909090
• DSSTox Substance ID: DTXSID90163173
• Nikkaji Number: J180.742K
• Wikidata: Q83032030
• Mol file: 1459-11-6.mol

Synonyms:1,2,4-Tri-tert-butylbenzene;1,2,4-tritert-butylbenzene;1459-11-6;1,2,4-Tri-t-butylbenzene;1,2,4-TRIS(1,1-DIMETHYLETHYL)BENZENE;1,2,4-tritert-butyl-benzene;DTXSID90163173;Benzene, 1,2,4-tri-tert-butyl-;1,2,4-Tris-(1,1-dimethylethyl)benzene;Benzene, 1,2,4-tris(1,1-dimethylethyl)-

Chemical Property of 1,2,4-Tri-tert-butylbenzene

Chemical Property:

• Vapor Pressure: 0.00339mmHg at 25°C
• Melting Point: 48°C
• Refractive Index: 1.4914 (estimate)
• Boiling Point: 291.5°C at 760 mmHg
• Flash Point: 119.7°C
• PSA: 0.00000
• Density: 0.851g/cm³
• LogP: 5.57910
• XLogP3: 6.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 246.234750957
• Heavy Atom Count: 18
• Complexity: 266

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1,2,4-Tri-tert-butylbenzene

There total 10 articles about 1,2,4-Tri-tert-butylbenzene 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: 73.0%

3,3-Dimethylbut-1-yne (917-92-0) → 1,2,4-tri-tert-butylbenzene (1459-11-6)

Guidance literature:

With iron(II) bis(trimethylsilyl)amide; In toluene; at 20 ℃; for 1h; regioselective reaction; Glovebox; Inert atmosphere; Sealed tube;

DOI:10.1002/anie.201705087

Reference yield: 64.0%

3,3-Dimethylbut-1-yne (917-92-0) → 1,3,5-Tri-tert-butylbenzene (1460-02-2) + 1,2,4-tri-tert-butylbenzene (1459-11-6)

Guidance literature:

dicarbonylcyclopentadienylcobalt; In water; at 380 ℃; for 2h; under 187515 Torr; Product distribution; Mechanism; cyclotrimerization of acetylenes;

DOI:10.1016/S0022-328X(98)00844-4

Reference yield: 56.0%

Co2(CO)4C18H30 → 1,2,4-tri-tert-butylbenzene (1459-11-6)

Guidance literature:

150-170°C, 4 h;

DOI:10.1016/S0040-4039(01)91664-8

upstream raw materials:

3,3-Dimethylbut-1-yne

2-bromo-1,4-di-tert-butylbenzene

tert.-butyl lithium

1-hexene

Refernces

• 1、 Chakraborty, Uttam,Jacobi von Wangelin, Axel,Neumeier, Michael,Perez-Ruiz, Raul,Schaarschmidt, Dieter,de la Pena O'Shea, Victor. "Combined Photoredox and Iron Catalysis for the Cyclotrimerization of Alkynes". supporting information. p. 13473 - 13478. Retrieved 2020/06/02.
• 2、 Pearce, Adam J.,See, Xin Yi,Tonks, Ian A.. "Oxidative nitrene transfer from azides to alkynes via Ti(ii)/Ti(iv) redox catalysis: Formal [2+2+1] synthesis of pyrroles". supporting information. p. 6891 - 6894. Retrieved 2018/06/26.