4-Allyltoluene

Base Information

• Chemical Name: 4-Allyltoluene
• CAS No.: 3333-13-9
• Molecular Formula: C10H12
• Molecular Weight: 132.205
• Hs Code.: 2902909090
• European Community (EC) Number: 222-063-5
• NSC Number: 73971
• UNII: 8YYQ7W3Z76
• DSSTox Substance ID: DTXSID4062983
• Nikkaji Number: J205.418C
• Wikidata: Q81990402
• Mol file: 3333-13-9.mol

Synonyms:4-isopropenyltoluene

Chemical Property of 4-Allyltoluene

Chemical Property:

• Vapor Pressure: 1.09mmHg at 25°C
• Melting Point: 240 °C
• Refractive Index: n20/D 1.509
• Boiling Point: 182.7 °C at 760 mmHg
• Flash Point: 55.7 °C
• PSA: 0.00000
• Density: 0.88 g/cm³
• LogP: 2.72350
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 132.093900383
• Heavy Atom Count: 10
• Complexity: 96.6

Purity/Quality:

97% ^*data from raw suppliers

4-Allyltoluene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T,Xn
• Statements: 10-22

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 4-Allyltoluene

There total 57 articles about 4-Allyltoluene 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: 100.0%

Allyl acetate (591-87-7) + 4-tolyltrimethylstannane (937-12-2) → p-allyltoluene (3333-13-9)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; In N,N,N,N,N,N-hexamethylphosphoric triamide; for 6h;

DOI:10.1007/BF00963455

Reference yield: 93.0%

vinyl magnesium bromide (1826-67-1) + 4-Methylbenzyl bromide (104-81-4) → p-allyltoluene (3333-13-9)

Guidance literature:

With copper(l) iodide; In tetrahydrofuran; at -30 ℃; for 1h;

Reference yield: 88.0%

allyl bromide (106-95-6) → p-allyltoluene (3333-13-9)

Guidance literature:

Pd(phenylimino)acenaphthene dimethyl fumarate; In N,N-dimethyl-formamide; at 50 ℃; for 16h;

DOI:10.1016/S0040-4020(01)80757-2

upstream raw materials:

allyl bromide

para-methylphenylmagnesium bromide

para-bromotoluene

allyltributylstanane

Downstream raw materials:

1-methyl-4-(2,4,4,4-tetrachloro-butyl)-benzene

propene

1-methyl-4-(prop-1-enyl)benzene

3-(4-methylphenyl)-1,2-propanediol