tert-Amylbenzene

Base Information

• Chemical Name: tert-Amylbenzene
• CAS No.: 2049-95-8
• Molecular Formula: C11H16
• Molecular Weight: 148.248
• Hs Code.: 29029090
• European Community (EC) Number: 218-076-0
• NSC Number: 4025
• UNII: ER8C1TON3X
• DSSTox Substance ID: DTXSID7051848
• Nikkaji Number: J47.201H
• Wikidata: Q63398938
• ChEMBL ID: CHEMBL1797417
• Mol file: 2049-95-8.mol

Synonyms:tert-Amylbenzene;tert-Pentylbenzene;2049-95-8;2-Methyl-2-phenylbutane;(1,1-DIMETHYLPROPYL)BENZENE;Benzene, (1,1-dimethylpropyl)-;Benzene, tert-pentyl-;2-methylbutan-2-ylbenzene;2-Phenyl-2-methylbutane;t-amylbenzene;(2-methylbutan-2-yl)benzene;NSC 4025;EINECS 218-076-0;ER8C1TON3X;BRN 2039053;AI3-00117;NSC-4025;EC 218-076-0;4-05-00-01090 (Beilstein Handbook Reference);tert-amyl benzene;tert.-amylbenzene;NSC4025;p-tert.amyl-benzene;UNII-ER8C1TON3X;2-Phenyl-2-methyl butane;Benzene,1-dimethylpropyl)-;CHEMBL1797417;DTXSID7051848;Benceno, (1,1-dimetilpropil)-;QHTJSSMHBLGUHV-UHFFFAOYSA-;WLN: 2X1&1&R;CAA04995;MFCD00015187;AKOS006229632;CS-W013305;AS-60041;LS-30966;A0751;FT-0659579;EN300-90224;F20311;A814609;W-107617;Q63398938;tert-Amylbenzene, >=99%, H2O <100 ppm, acid <200 ppm

Chemical Property of tert-Amylbenzene

Chemical Property:

• Vapor Pressure: 0.764mmHg at 25°C
• Melting Point: -44.72°C (estimate)
• Refractive Index: 1.4960
• Boiling Point: 190.1 °C at 760 mmHg
• Flash Point: 59.3 °C
• PSA: 0.00000
• Density: 0.858 g/cm³
• LogP: 3.37420
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: 10.5mg/L(25 oC)
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 148.125200510
• Heavy Atom Count: 11
• Complexity: 107

Purity/Quality:

99.9% ^*data from raw suppliers

tert-Pentylbenzene ^*data from reagent suppliers

Safty Information:

• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Solvents -> Aromatic Solvents
• Canonical SMILES: CCC(C)(C)C1=CC=CC=C1
• Uses: The presence of electrolyte additives enhances the performance of lithium ion batteries by improving their thermal stability and ionic conductivity. Additives also reduce the flammability of electrolytes and provide overcharge protection. t-Amyl benzene finds application as additive in lithium ion batteries and its addition in grade would be good expansion of our LIB portfolio.

Technology Process of tert-Amylbenzene

There total 96 articles about tert-Amylbenzene 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: 99.4%

tert-Amyl alcohol (75-85-4) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → tery-amylbenzene (2049-95-8)

Guidance literature:

With aluminum (III) chloride; iron(III) chloride; at 0 - 5 ℃; for 6h; Large scale;

Reference yield: 71.0%

3-methyl-3-phenylbutan-2-ol (2977-31-3) → tery-amylbenzene (2049-95-8)

Guidance literature:

With manganese; (1,2-dimethoxyethane)dichloronickel(II); 1,1,3,3-Tetramethyldisiloxane; potassium tert-butylate; 1,3-bis(cyclohexyl)imidazolium tetrafluoroborate; In toluene; at 70 ℃; for 5h;

DOI:10.1021/acscatal.1c03980

Reference yield: 37.8%

Isopropylbenzene (98-82-8) + ethene (74-85-1) → tery-amylbenzene (2049-95-8)

Guidance literature:

at 160 ℃; for 1.5h; Inert atmosphere; Autoclave;

upstream raw materials:

Isopropylbenzene

ethene

cumenyl chloride

(1-methyl-cyclobutyl)-cyclohexane

Downstream raw materials:

4-t-pentylcyclohexane

1-(1,1-dimethylpropyl)-4-nitrobenzene

4-(1,1-dimethylpropyl)aniline

1-iodo-4-(tertpentyl)benzene

Refernces

• 1、 Schuikin,Posdnjak. "". . p. 304; engl. Ausg. S. 279. Retrieved 1959.
• 2、 Cook, Adam,MacLean, Haydn,St. Onge, Piers,Newman, Stephen G.. "Nickel-catalyzed reductive deoxygenation of diverse C-O bond-bearing functional groups". . p. 13337 - 13347. Retrieved 2021/11/20.
• 3、 -. "Tert-amylbenzene production technology". Paragraph 0015. . Retrieved 2019/05/08.