4-Methyl-1-pentene

Base Information

• Chemical Name: 4-Methyl-1-pentene
• CAS No.: 691-37-2
• Deprecated CAS: 44390-46-7,246523-45-5
• Molecular Formula: C6H12
• Molecular Weight: 84.1613
• Hs Code.: 29012900
• European Community (EC) Number: 211-720-1
• NSC Number: 15091
• UN Number: 1993
• UNII: X10HRJ2Y7W
• DSSTox Substance ID: DTXSID3061001
• Nikkaji Number: J43.507D
• Wikipedia: Polymethylpentene,4-Methyl-1-pentene
• Wikidata: Q229999
• Mol file: 691-37-2.mol

Synonyms:poly(4-methyl-1-pentene)

Chemical Property of 4-Methyl-1-pentene

Chemical Property:

• Appearance/Colour: clear colourless liquid
• Vapor Pressure: 4.45 psi ( 20 °C)
• Melting Point: -155 °C
• Refractive Index: n20/D 1.382(lit.)
• Boiling Point: 56.2 °C at 760 mmHg
• Flash Point: −25 °F
• PSA: 0.00000
• Density: 0.683 g/cm³
• LogP: 2.21850
• Storage Temp.: 0-6°C
• Solubility.: Soluble in alcohol, benzene, chloroform, petroleum (Weast, 1986); miscible in pentene, hexane, and heptene.
• Water Solubility.: Soluble in alcohol, benzene, chloroform, petroleum ether. Insoluble in water.
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 84.093900383
• Heavy Atom Count: 6
• Complexity: 35.3
• Transport DOT Label: Flammable Liquid

Purity/Quality:

98% ^*data from raw suppliers

4-Methyl-1-pentene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xn
• Hazard Codes: F,Xn
• Statements: 11-65
• Safety Statements: 9-16-29-33-62

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Aliphatics, Unsaturated
• Canonical SMILES: CC(C)CC=C
• General Description: 4-Methyl-1-pentene is a branched olefin primarily used in polymer production, valued for its ability to enhance polymer properties. It can be efficiently synthesized via propylene oligomerization using hafnocene catalysts, particularly (η5-C5Me4iBu)2HfCl2, activated by methylaluminoxane (MAO) or [Ph3C][B(C6F5)4]/AliBu3, with selectivities reaching up to 61.6 wt%. The selectivity is influenced by steric effects and catalyst substituents, with the reaction mechanism involving β-methyl transfer, propagation, and β-hydride elimination.

Technology Process of 4-Methyl-1-pentene

There total 93 articles about 4-Methyl-1-pentene 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: 25.0%

propene (187737-37-7,13987-01-4,15220-87-8,9003-07-0,676-63-1,25085-53-4) → 2-methyl-2-pentene (625-27-4) + trans-2-hexene (4050-45-7) + (E)-4-methylpent-2-ene (674-76-0) + 4-Methyl-1-pentene (691-37-2,25068-26-2)

Guidance literature:

(C₃H₅)2AlCl; Ni(C₆H₇O₂)2; triphenylphosphine; Further byproducts given. Title compound not separated from byproducts;

Reference yield: 10.2%

propene (187737-37-7,13987-01-4,15220-87-8,9003-07-0,676-63-1,25085-53-4) → 2,3-Dimethyl-2-butene (563-79-1) + 2-methyl-2-pentene (625-27-4) + 2-Methyl-1-pentene (763-29-1) + 4-methyl-2-pentene (4461-48-7) + 4-Methyl-1-pentene (691-37-2,25068-26-2) + 2,3-Dimethyl-1-butene (563-78-0)

Guidance literature:

diethylaluminium chloride; In benzene; at 50 ℃; for 2h; under 6840 Torr; Product distribution; 0 - 60 deg C, 1 - 32 h, influence of the catalysts on the yields;

Reference yield: 0.12%

propene (187737-37-7,13987-01-4,15220-87-8,9003-07-0,676-63-1,25085-53-4) → 1-butylene (106-98-9,9003-28-5) + ethane (74-84-0) + Isobutane (75-28-5,40921-86-6) + 2,3-dimethylbutane (79-29-8) + 4-Methyl-1-pentene (691-37-2,25068-26-2) + 1,5-Hexadien (592-42-7)

Guidance literature:

at -78.1 ℃; Product distribution; excited by the impact of low-energy electrons;

DOI:10.1021/j150620a021

upstream raw materials:

Methyl isobutyl carbinol

2-ethoxy-1-bromo-4-methyl-pentane

4-Methyl-1-pentanol

4-methyl-2-pentyl acetate

Downstream raw materials:

propene

methane

ethane

ethene

Refernces

Hafnocene catalysts for selective propylene oligomerization: Efficient synthesis of 4-methyl-1-pentene by β-methyl transfer

10.1021/ja063717g

The study focuses on the development and analysis of hafnocene catalysts for the selective oligomerization of propylene to produce 4-methyl-1-pentene, a branched olefin used in the production of polymers with desirable properties. A series of hafnocene complexes with varying substituents were tested as catalyst precursors. Upon activation with methylaluminoxane (MAO) or [Ph3C][B(C6F5)4]/AliBu3, these complexes catalyzed the dimerization of propylene, with selectivities for 4-methyl-1-pentene ranging from 23.9 to 61.6 wt%. The selectivity was found to depend on the nature of the substituents R1 and R2, with the highest selectivity observed for the complex (η5-C5Me4iBu)2HfCl2 (12). The study also investigated the influence of steric effects on the selectivity and the mechanism of propylene oligomerization, including the rate constants for propagation, β-hydride elimination, and β-methyl elimination. The purpose of these chemicals was to evaluate their catalytic performance in producing 4-methyl-1-pentene and to understand the underlying reaction mechanisms that govern the selectivity and activity of the catalysts.

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