5-tert-Butyl-m-xylene

Base Information

• Chemical Name: 5-tert-Butyl-m-xylene
• CAS No.: 98-19-1
• Molecular Formula: C12H18
• Molecular Weight: 162.275
• Hs Code.: 2902 90 00
• European Community (EC) Number: 202-647-6
• NSC Number: 11016
• UNII: 2GX9N8TLC9
• DSSTox Substance ID: DTXSID2052659
• Nikkaji Number: J107.267F
• Wikidata: Q21099115
• Mol file: 98-19-1.mol

Synonyms:5-tert-Butyl-m-xylene;98-19-1;1-tert-Butyl-3,5-dimethylbenzene;1-(tert-butyl)-3,5-dimethylbenzene;Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-;m-Xylene, 5-tert-butyl-;1,3-Dimethyl-5-tert-butylbenzene;5-tert-Butyl-1,3-dimethylbenzene;NSC 11016;Benzene, 5-tert-butyl-1,3-dimethyl-;EINECS 202-647-6;BRN 1853314;2GX9N8TLC9;AI3-02460;1,3-dimethyl-5-t-butylbenzene;5-t-butyl-1,3-dimethylbenzene;1-(1,1-Dimethylethyl)-3,5-dimethylbenzene;Benzene, 1,3-dimethyl-5-(1,1-dimethylethyl)-;NSC-11016;4-05-00-01130 (Beilstein Handbook Reference);NSC11016;5-t-butylmetaxylene;5-t-butyl-m-xylene;5-tert-butyl-m-xylen;5-tert.-butyl-m-xylene;UNII-2GX9N8TLC9;1-t-butyl-3,5-dimethylbenzene;DTXSID2052659;FZSPYHREEHYLCB-UHFFFAOYSA-;1-tert-Butyl-3,5-dimethylbezene;3,5 -dimethyl-tert.-butylbenzene;4-tert-Butyl-2,6-dimethylbenzene;1,3-dimethyl-5-tert-butyl-benzene;2,6-dimethyl-4-tert-butyl benzene;MFCD00008832;1,3-dimethyl-5-tertiary-butylbenzene;AKOS009031118;Benzene,1-dimethylethyl)-3,5-dimethyl-;1-tert-Butyl-3,5-dimethylbenzene, 98%;1,3-DIMETHYL-5-(T-BUTYL)BENZENE;LS-162590;B0965;CS-0179763;FT-0620783;WLN: 1X1 & 1 & R C1 E1;1-(1,1-dimethylethyl)-3,5-dimethyl-benzene;EN300-21462;Benzene, 1,3-dimethyl-5-(1,1-dimethylethyl);E79141;A845825;W-100088;Q21099115;Z104498360;XYLOMETAZOLINE HYDROCHLORIDE IMPURITY D [EP IMPURITY]

Chemical Property of 5-tert-Butyl-m-xylene

Chemical Property:

• Appearance/Colour: clear colourless to slightly yellow liquid
• Vapor Pressure: 0.316mmHg at 25°C
• Melting Point: -18 °C
• Refractive Index: n20/D 1.495(lit.)
• Boiling Point: 207.931 °C at 760 mmHg
• Flash Point: 71.759 °C
• PSA: 0.00000
• Density: 0.86 g/cm³
• LogP: 3.60090
• Storage Temp.: Store below +30°C.
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 162.140850574
• Heavy Atom Count: 12
• Complexity: 131

Purity/Quality:

99.9% ^*data from raw suppliers

1-?tert-?Butyl-?3,?5-?dimethylbenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1)C(C)(C)C)C
• Uses: 1-tert-Butyl-3,5-dimethylbenzene has been used in the synthesis of bulky, multi-alkylated diaryl disulfides such as bis(4-tert-butyl-2,6-dimethylphenyl) disulfide and bis(2,4,6-triisopropylphenyl) disulfide.

Technology Process of 5-tert-Butyl-m-xylene

There total 37 articles about 5-tert-Butyl-m-xylene 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: 97.7%

tertiary butyl chloride (507-20-0) + m-xylene (108-38-3,104809-90-7) → 5-tert-Butyl-m-xylene (98-19-1)

Guidance literature:

With 4-Chloropyridine; nickel(II) oxide; aluminum (III) chloride; barium titanate; 4-trifluoromethylpyridine; copper(II) sulfate; In ethanol; at 25 ℃; for 0.0666667h; Temperature;

Reference yield: 85.0%

5-bromo-1,3-xylene (556-96-7) + tert-butylmagnesium chloride (677-22-5) → 5-tert-Butyl-m-xylene (98-19-1)

Guidance literature:

With 1.54H₂O*Cl₂Ni; 1,3-bis(cyclohexyl)imidazolium tetrafluoroborate; In tetrahydrofuran; at -10 - 20 ℃; for 10h; Inert atmosphere;

DOI:10.1021/ja202769t

Reference yield: 80.0%

3,6-di-tert-butylbenzene-1,2-diol (15512-06-8) + m-xylene (108-38-3,104809-90-7) → 3,5-Di-tert-butylcatechol (1020-31-1,122983-47-5,881376-69-8) + 5-tert-Butyl-m-xylene (98-19-1)

Guidance literature:

With sulfuric acid; for 240h;

DOI:10.1007/BF00949489

upstream raw materials:

1-(tert-butyl)-2,4-dimethylbenzene

2,6-dimethyl-4-tert-butylbenzoic acid

1-(2,4-dimethylphenyl)-2-methylpropane

2,4,4-trimethyl-1-pentene

Downstream raw materials:

1-(4-tert-butyl-2,6-dimethyl-phenyl)-butan-1-one

5-tert-butyl-2-isopropyl-1,3-dimethyl-benzene

1,3-dimethyl-5-tert-pentyl-benzene

1,3-diethyl-2,4-dimethyl-benzene

Refernces

• 1、 Schick, Tobias H. G.,Rominger, Frank,Mastalerz, Michael. "Examination of the Dynamic Covalent Chemistry of [2 + 3]-Imine Cages". . p. 13757 - 13771. Retrieved 2020/12/15.
• 2、 Hartsel, Joshua A.,Craft, Derek T.,Chen, Qiao-Hong,Ma, Ming,Carlier, Paul R.. "Access to "friedel-Crafts-Restricted" tert -alkyl aromatics by activation/methylation of tertiary benzylic alcohols". . p. 3127 - 3133. Retrieved 2012/05/20.