Benzene, 1-methyl-4-(2-methylpropyl)-

Base Information

• Chemical Name: Benzene, 1-methyl-4-(2-methylpropyl)-
• CAS No.: 5161-04-6
• Molecular Formula: C11H16
• Molecular Weight: 148.248
• Hs Code.: 2902909090
• DSSTox Substance ID: DTXSID50199559
• Nikkaji Number: J24.322A
• Wikidata: Q83072460
• Mol file: 5161-04-6.mol

Synonyms:Toluene, p-isobutyl-;5161-04-6;1-METHYL-4-ISOBUTYLBENZENE;1-methyl-4-(2-methylpropyl)benzene;Benzene, 1-methyl-4-(2-methylpropyl)-;P-ISOBUTYLTOLUENE;4-Isobutyltoluene;para-methylisobutylbenzene;1-Isobutyl-4-methylbenzene #;DTXSID50199559;AKOS006272115;1-methyl-4-(2-methyl-propyl)-benzene

Chemical Property of Benzene, 1-methyl-4-(2-methylpropyl)-

Chemical Property:

• Vapor Pressure: 0.572mmHg at 25°C
• Melting Point: -44.72°C (estimate)
• Refractive Index: 1.4851
• Boiling Point: 196°Cat760mmHg
• Flash Point: 67.3°C
• PSA: 0.00000
• Density: 0.862g/cm³
• LogP: 3.19350
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 148.125200510
• Heavy Atom Count: 11
• Complexity: 96.6

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)CC(C)C

Technology Process of Benzene, 1-methyl-4-(2-methylpropyl)-

There total 13 articles about Benzene, 1-methyl-4-(2-methylpropyl)- 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: 99.0%

isobutyryl chloride (513-36-0) + para-methylphenylmagnesium bromide (4294-57-9) → 1-methyl-4-(2-methylpropyl)-benzene (5161-04-6)

Guidance literature:

With 1,3-bis(mesityl)imidazolium chloride; palladium diacetate; In tetrahydrofuran; 1-methyl-pyrrolidin-2-one; at 20 ℃; for 1h;

DOI:10.1016/S0022-328X(03)00723-X

Reference yield: 91.0%

para-chlorotoluene (106-43-4) + 2-methylpropylmagnesium chloride (5674-02-2) → 1-methyl-4-(2-methylpropyl)-benzene (5161-04-6)

Guidance literature:

With iron(II) chloride tetrahydrate; 1,3-bis[2,6-diisopropylphenyl]imidazolium chloride; In tetrahydrofuran; at 70 ℃; for 3h; Inert atmosphere;

DOI:10.1016/j.tetlet.2012.06.048

Reference yield: 91.0%

para-bromotoluene (106-38-7) + isobutyl zinc chloride (82510-93-8) → 1-methyl-4-(2-methylpropyl)-benzene (5161-04-6)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; C₃₈H₆₂P₂; zinc dibromide; In tetrahydrofuran; at 20 ℃; for 16h; Inert atmosphere;

DOI:10.1002/anie.202016048

upstream raw materials:

4'-methylisobutyrophenone

p-methyl-β,β-dimethylstyrene

para-xylene

isopropyl bromide

Downstream raw materials:

1-(5-isobutyl-2-methyl-phenyl)-2-methyl-1-p-tolyl-propane

ibufenac

methyl cyclohexane

methyl (S)-2-(4-bromophenyl)-3-(4-isobutylphenyl)propanoate