1-Methyl-4-(1-methylpentyl)benzene

Base Information

• Chemical Name: 1-Methyl-4-(1-methylpentyl)benzene
• CAS No.: 51770-85-5
• Molecular Formula: C₁₃H₂₀
• Molecular Weight: 176.302
• DSSTox Substance ID: DTXSID301298564
• Nikkaji Number: J2.796.488E
• Mol file: 51770-85-5.mol

Synonyms:DTXSID301298564;1-Methyl-4-(1-methylpentyl)benzene;51770-85-5

Chemical Property of 1-Methyl-4-(1-methylpentyl)benzene

Chemical Property:

• XLogP3: 5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 4
• Exact Mass: 176.156500638
• Heavy Atom Count: 13
• Complexity: 120

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 1-Methyl-4-(1-methylpentyl)benzene

There total 5 articles about 1-Methyl-4-(1-methylpentyl)benzene 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: 95.0%

1-ethenyl-4-methylbenzene (622-97-9,24936-41-2) + n-butylzinc bromide (92273-73-9) → 1-(hexan-2-yl)-4-methylbenzene (51770-85-5)

Guidance literature:

With Pd(IiPr)(OTs)2; zinc trifluoromethanesulfonate; p-benzoquinone; In N,N-dimethyl acetamide; at 20 ℃; for 1.5h;

DOI:10.1021/ja908545b

Reference yield: 90.0%

2-bromohexane (3377-86-4,28941-54-0,62885-28-3) + para-methylphenylmagnesium bromide (4294-57-9) → 1-(hexan-2-yl)-4-methylbenzene (51770-85-5)

Guidance literature:

2-bromohexane; With C₂₇H₃₇Br₃FeN₂*C₂₇H₃₈N₂; In diethyl ether; at 0 ℃; for 0.0333333h; Inert atmosphere;

para-methylphenylmagnesium bromide; In diethyl ether; at 0 ℃; for 0.5h; Reflux; Inert atmosphere;

DOI:10.1021/om100482w

Reference yield: 75.0%

2-chlorohexane (638-28-8) + 4-methylphenylboronic acid (5720-05-8) → 1-(hexan-2-yl)-4-methylbenzene (51770-85-5)

Guidance literature:

4-methylphenylboronic acid; With (1,2-dimethoxyethane)dichloronickel(II); potassium hexamethylsilazane; (S)-1-Pyrrolidin-2-yl-methanol; air; In isopropyl alcohol; at 20 ℃; for 0.0833333h;

2-chlorohexane; In isopropyl alcohol; at 60 ℃; for 24h;

DOI:10.1021/ja0613761

upstream raw materials:

2-chlorohexane

4-methylphenylboronic acid

1-ethenyl-4-methylbenzene

n-butylzinc bromide

Downstream raw materials:

4-Methylbiphenyl