3,5-Di-tert-butyltoluene

Base Information

• Chemical Name: 3,5-Di-tert-butyltoluene
• CAS No.: 15181-11-0
• Molecular Formula: C15H24
• Molecular Weight: 204.356
• Hs Code.: 2902909090
• European Community (EC) Number: 239-230-3
• DSSTox Substance ID: DTXSID70164880
• Nikkaji Number: J101.616D
• Wikidata: Q72470119
• Mol file: 15181-11-0.mol

Synonyms:3,5-Di-tert-butyltoluene;15181-11-0;1,3-Di-tert-butyl-5-methylbenzene;1,3-Ditert-butyl-5-methylbenzene;Toluene, 3,5-di-tert-butyl-;3,5-Bis(tert-butyl)toluene;Benzene, 1,3-bis(1,1-dimethylethyl)-5-methyl-;3,5-Di-t-butyltoluene;EINECS 239-230-3;MFCD00026300;DTXSID70164880;3,5-Di-tert-butyltoluene, 95%;3,5-Bis(t-butyl)-1-methylbenzene;3,5-Di-tert-butyl-1-methylbenzene;AKOS015889122;AM82895;CS-W015397;DS-5203;SY009403;1,3-di-(t-C4H9)-5-CH3-C6H3;D3414;FT-0614741;1,3-bis(1,1-dimethylethyl)-5-methylbenzene;Benzene,1,3-bis(1,1-dimethylethyl)-5-methyl-;A884063;Benzene, 1-methyl-3,5-bis-(1,1-dimethylethyl)

Chemical Property of 3,5-Di-tert-butyltoluene

Chemical Property:

• Appearance/Colour: Colorless liquid
• Vapor Pressure: 0.0486mmHg at 25°C
• Melting Point: 31-32 °C(lit.)
• Refractive Index: n20/D 1.49(lit.)
• Boiling Point: 244 °C at 760 mmHg
• Flash Point: 91.1 °C
• PSA: 0.00000
• Density: 0.854 g/cm³
• LogP: 4.59000
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 5.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 204.187800766
• Heavy Atom Count: 15
• Complexity: 179

Purity/Quality:

98% ^*data from raw suppliers

3,5-Di-tert-butyltoluene ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C
• Uses: 3,5-Di-tert-butyltoluene was used in the synthesis of 3,5-di-tert-butyl(bromomethyl)benzene. It was also used in the synthesis of di-tert-butylbenzoic acid.

Technology Process of 3,5-Di-tert-butyltoluene

There total 23 articles about 3,5-Di-tert-butyltoluene 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: 89.0%

tertiary butyl chloride (507-20-0) + toluene (108-88-3,15644-74-3,16713-13-6) → 3, 5-di-tert-butyltoluene (15181-11-0)

Guidance literature:

With aluminium trichloride; 1.) -40 deg C, 15 min, 2.) -10 deg C, 2 h;

Reference yield: 85.0%

2,4-di-tert-butyl-6-methylphenylarsine (141888-43-9) → 3, 5-di-tert-butyltoluene (15181-11-0)

Guidance literature:

at 150 ℃; for 2h;

Reference yield: 80.0%

1-bromo-3,5-di-tert-butylbenzene (22385-77-9) + dimethyl chlorothiophosphate (2524-03-0) → 3, 5-di-tert-butyltoluene (15181-11-0)

Guidance literature:

1-bromo-3,5-di-tert-butylbenzene; With tert.-butyl lithium; In tetrahydrofuran; pentane; at -78 ℃; for 1h;

dimethyl chlorothiophosphate; In tetrahydrofuran; pentane; at -78 - 20 ℃; for 4h; Further stages.;

DOI:10.1246/cl.2007.1412

upstream raw materials:

tertiary butyl chloride

4-tert-butyltoluene

m-t-butyltoluene

2,4,4-trimethyl-1-pentene

Downstream raw materials:

xanth-9-one

xanthone ketyl radical

C₁₅H₂₃

3,5-di-tert-butylbenzyl bromide

Refernces

• 1、 Ho, Chun-Yu,Chan, Chun-Wa,He, Lisi. "Catalytic Asymmetric Hydroalkenylation of Vinylarenes: Electronic Effects of Substrates and Chiral N-Heterocyclic Carbene Ligands". supporting information. p. 4512 - 4516. Retrieved 2015/04/14.
• 2、 Weidauer, Maik,Irran, Elisabeth,Someya, Chika I.,Haberberger, Michael,Enthaler, Stephan. "Nickel-catalyzed hydrodehalogenation of aryl halides". supporting information. p. 53 - 59. Retrieved 2013/08/25.