5-tert-Butyl-1,2,3-trimethylbenzene

Base Information

• Chemical Name: 5-tert-Butyl-1,2,3-trimethylbenzene
• CAS No.: 98-23-7
• Molecular Formula: C13H20
• Molecular Weight: 176.302
• Hs Code.: 2902909090
• European Community (EC) Number: 202-648-1
• UNII: 36NBO9ZA2F
• DSSTox Substance ID: DTXSID0038702
• Nikkaji Number: J182.126A
• Wikidata: Q27256583
• Mol file: 98-23-7.mol

Synonyms:5-tert-Butyl-1,2,3-trimethylbenzene;98-23-7;5-tert-butylhemimellitene;Benzene, 5-(1,1-dimethylethyl)-1,2,3-trimethyl-;EINECS 202-648-1;1-tert-Butyl-3,4,5-trimethylbenzene;UNII-36NBO9ZA2F;36NBO9ZA2F;5-t-Butyl-1,2,3-trimethylbenzene;1,2,3-Trimethyl-5-tert-butylbenzene;DTXSID0038702;MFCD00043642;1-tert-butyl-3,4,5-trimethylbenzen;AKOS006229195;1,2,3-trimethyl-5-tert.-butylbenzene;1-tert-Butyl-3,4,5-trimethyl-benzene;5-tert-butyl-1,2,3-trimethyl-benzene;AS-58626;J182.126A;FT-0620781;5-TERT-BUTYL-1 2 3-TRIMETHYLBENZENE;BENZENE, 5-TERT-BUTYL-1,2,3-TRIMETHYL-;Benzene,5-(1,1-dimethylethyl)-1,2,3-trimethyl-;Q27256583

Chemical Property of 5-tert-Butyl-1,2,3-trimethylbenzene

Chemical Property:

• Vapor Pressure: 0.0685mmHg at 25°C
• Melting Point: 31-33°C
• Boiling Point: 114-115°C 17mm
• Flash Point: 91.8°C
• PSA: 0.00000
• Density: 0.86g/cm³
• LogP: 3.90930
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 176.156500638
• Heavy Atom Count: 13
• Complexity: 151

Purity/Quality:

98%min ^*data from raw suppliers

5-tert-Butyl-1,2,3-trimethylbenzene ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1C)C)C(C)(C)C

Technology Process of 5-tert-Butyl-1,2,3-trimethylbenzene

There total 9 articles about 5-tert-Butyl-1,2,3-trimethylbenzene 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:

→ 1,2,3-trimethyl-5-tert-butylbenzene (98-23-7)

Guidance literature:

With sodium hydroxide; zinc; at 20 ℃;

DOI:10.1021/ja01855a037 DOI:10.1021/jo01168a016

Reference yield:

tertiary butyl chloride (507-20-0) + 1,2,3-trimethylbenzene (526-73-8) → 1,2,3-trimethyl-5-tert-butylbenzene (98-23-7)

Guidance literature:

With aluminum (III) chloride; triethylamine hydrochloride; at 10 ℃; for 6h; Reagent/catalyst; Time;

DOI:10.1134/S1070363216050303

Reference yield:

4-tert-butyl-2,6-dimethylbenzyl chloride (19387-83-8) → 1,2,3-trimethyl-5-tert-butylbenzene (98-23-7)

Guidance literature:

With lithium aluminium tetrahydride;

upstream raw materials:

tertiary butyl chloride

1,2,4-Trimethylbenzene

5-tert-Butyl-m-xylene

acetone

Downstream raw materials:

2-tert-butyl-4,5,6-trimethyl-3-nitro-benzoic acid

6-tert-butyl-2,3,4-trimethylbenzoic acid

6-tert-butyl-2,3,4-trimethyl-benzaldehyde

1,2,3-trimethylbenzene

Refernces