1,3,5-Tri-tert-butylbenzene

Base Information

• Chemical Name: 1,3,5-Tri-tert-butylbenzene
• CAS No.: 1460-02-2
• Molecular Formula: C18H30
• Molecular Weight: 246.436
• Hs Code.: 29029090
• European Community (EC) Number: 215-952-4
• UNII: Z9HH57K5V2
• DSSTox Substance ID: DTXSID50163255
• Nikkaji Number: J47.069D
• Wikidata: Q63393709
• Mol file: 1460-02-2.mol

Synonyms:1,3,5-Tri-tert-butylbenzene;1460-02-2;Benzene, 1,3,5-tris(1,1-dimethylethyl)-;1,3,5-tritert-butylbenzene;1,3,5-Tri-t-butylbenzene;Benzene, 1,3,5-tri-tert-butyl-;1,3,5-Tri-tert-butylbenzene-2-D;EINECS 215-952-4;MFCD00008831;AI3-28799;107396-03-2;1,3,5-tritert-butyl-benzene;Z9HH57K5V2;1,3,5-tri(tertbutyl) benzene;1,3,5-tri-tert-butyl-benzene;DTXSID50163255;MFCD09869418;1,3,5-Tri-tert-butylbenzene, 97%;AKOS015838111;CS-W012690;1,3,5-tris(1,1-dimethylethyl)benzene;1,3,5-Tris-(1,1-dimethylethyl)benzene;AS-15394;SY019084;SY246301;AM20030001;FT-0606532;T1633;A25388;AB-131/40897118;J-503853;Q63393709;benzene,1,3,5-tri(1,1-dimethylethyl)-

Chemical Property of 1,3,5-Tri-tert-butylbenzene

Chemical Property:

• Appearance/Colour: white to almost white crystalline solid
• Vapor Pressure: 0.0392mmHg at 25°C
• Melting Point: 67-72 °C(lit.)
• Refractive Index: 1.474
• Boiling Point: 248 °C at 760 mmHg
• Flash Point: 99.1 °C
• PSA: 0.00000
• Density: 0.851 g/cm³
• LogP: 5.57910
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Sparingly), Ethyl Acetate (Slightly)
• Water Solubility.: Insoluble in water.
• 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: 206

Purity/Quality:

99% ^*data from raw suppliers

1,3,5-Tri-tert-butylbenzene ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)(C)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C
• Uses: 1,3,5-Tri-tert-butylbenzene is used in the preparation of sandwich complexes of scandium, yttrium and lanthanide ions.

Technology Process of 1,3,5-Tri-tert-butylbenzene

There total 90 articles about 1,3,5-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: 100.0%

3,3-Dimethylbut-1-yne (917-92-0) → 1,3,5-Tri-tert-butylbenzene (1460-02-2)

Guidance literature:

With copper dichloride; palladium dichloride; In butan-1-ol; benzene; at 40 ℃; for 12h;

DOI:10.1021/jo0017382

Reference yield: 100.0%

((CH3)3C)3C6H2PHC6H4CHNC6H3(CH(CH3)2)2 (1107595-12-9) → 1,3,5-Tri-tert-butylbenzene (1460-02-2) + C19H22NP (1107595-15-2)

Guidance literature:

((CH₃)3C)3C₆H₂PHC₆H₄CHNC₆H₃(CH(CH₃)2)2; With potassium hydride; In tetrahydrofuran; at 20 ℃;

In benzene-d6; at 60 ℃; for 1h;

DOI:10.3987/COM-08-S(N)36

Reference yield: 99.0%

tertiary butyl chloride (507-20-0) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → 1,3,5-Tri-tert-butylbenzene (1460-02-2)

Guidance literature:

With aluminum (III) chloride; at -40 - -15 ℃; for 2.33333h;

DOI:10.1016/j.tet.2014.11.055

upstream raw materials:

3,3-dimethyl-butan-2-one

1,4-di-tert-butylbenzene

tertiary butyl chloride

methyl 3,5-di(tert-butyl)benzoate

Downstream raw materials:

1,4-di-tert-butylbenzene

1,3-di-tert-butylbenzene

[(η3-allyl)(η6-1,3,4-tris(tert-butyl)benzene)nickel(II)](B(C6H3(CF3)2)4)

(2,4,6-tri-tert-butylphenyl)phosphine

Refernces

• 1、 Flood,Russel. "-". . p. 1123. Retrieved 1975.
• 2、 Rettenmeier, Christoph,Wadepohl, Hubert,Gade, Lutz H.. "Stereoselective hydrodehalogenation via a radical-based mechanism involving T-shaped chiral nickel(I) pincer complexes". . p. 9657 - 9665. Retrieved 2014.
• 3、 Watarai. "". . p. 747,749. Retrieved 1963.
• 4、 Yokota, Takahiro,Sakurai, Yasunori,Sakaguchi, Satoshi,Ishii, Yasutaka. "Cyclotrimerization of alkynes using a multicatalytic system, Pd(II)/chlorohydroquinone/NPMoV, under dioxygen". . p. 3923 - 3926. Retrieved 1997.
• 5、 Carvalho, M. Fernanda N.N.,Almeida, Fernanda M.T.,Galv?o, Adelino M.,Pombeiro, Armando J.L.. "Benzene ring assembly promoted by a camphor derived palladium complex". . p. 143 - 147. Retrieved 2003.
• 6、 Li, Ming,Zheng, Baozhan,Luo, Daibing,Sun, Huiqin,Wang, Ning,Huang, Yan,Dai, Jun,Xiao, Dan,Su, Shi-Jian,Lu, Zhiyun. "Small molecular neutral microcrystalline iridium(III) complexes as promising molecular oxygen sensors". . p. 1926 - 1929. Retrieved 2015.
• 7、 Huang, Yu-Siang,Huang, Gou-Tao,Liu, Yao-Lun,Yu, Jen-Shiang K.,Tsai, Yi-Chou. "Reversible Cleavage/Formation of the Chromium–Chromium Quintuple Bond in the Highly Regioselective Alkyne Cyclotrimerization". . p. 15427 - 15431. Retrieved 2017.
• 8、 Dua,Gilman. "". . p. C1. Retrieved 1974.
• 9、 Shon, Jong-Hwa,Kim, Dooyoung,Rathnayake, Manjula D.,Sittel, Steven,Weaver, Jimmie,Teets, Thomas S.. "Photoredox catalysis on unactivated substrates with strongly reducing iridium photosensitizers". . p. 4069 - 4078. Retrieved 2021/04/06.
• 10、 Warsitz, Michael,Doye, Sven. "Linear Hydroaminoalkylation Products from Alkyl-Substituted Alkenes". supporting information. p. 15121 - 15125. Retrieved 2020/10/23.