(3-METHYL-BUT-2-ENYLSULFANYL)-BENZENE

Base Information

• Chemical Name: (3-METHYL-BUT-2-ENYLSULFANYL)-BENZENE
• CAS No.: 10276-04-7
• Molecular Formula: C11H14 S
• Molecular Weight: 178.298
• Hs Code.: 2930909090
• European Community (EC) Number: 600-345-2
• NSC Number: 310537
• DSSTox Substance ID: DTXSID00317084
• Nikkaji Number: J102.628C
• Mol file: 10276-04-7.mol

Synonyms:Benzene,[(3-methyl-2-butenyl)thio]- (9CI); Sulfide, 3-methyl-2-butenyl phenyl(7CI,8CI); (3-Methylbut-2-enyl)(phenyl)sulfane;2-Methyl-4-(phenylthio)but-2-ene; 3-Methyl-1-(phenylthio)but-2-ene;3-Methyl-2-buten-1-yl phenyl sulfide; 3-Methyl-2-butenyl phenyl sulfide;3-Methylcrotyl phenyl sulfide; NSC 310537; Phenyl 3-methylbut-2-enyl sulfide;Phenyl prenyl sulfide; Prenyl phenyl sulfide

Chemical Property of (3-METHYL-BUT-2-ENYLSULFANYL)-BENZENE

Chemical Property:

• Vapor Pressure: 0.0362mmHg at 25°C
• Boiling Point: 249.5°Cat760mmHg
• Flash Point: 102.8°C
• PSA: 25.30000
• Density: 0.99g/cm³
• LogP: 3.74490
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 178.08162162
• Heavy Atom Count: 12
• Complexity: 139

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CCSC1=CC=CC=C1)C

Technology Process of (3-METHYL-BUT-2-ENYLSULFANYL)-BENZENE

There total 47 articles about (3-METHYL-BUT-2-ENYLSULFANYL)-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%

thiophenol (108-98-5) + prenyl bromide (870-63-3) → 3-methyl-1-phenylsulfanylbut-2-ene (10276-04-7)

Guidance literature:

With sodium hydride; In 1,2-dimethoxyethane; a) 0 deg C, 1 h, b) RT, 16 h;

Reference yield: 95.0%

thiophenol (108-98-5) + methyl (3-methylbut-2-en-1-yl) carbonate (88927-34-8) → 3-methyl-1-phenylsulfanylbut-2-ene (10276-04-7)

Guidance literature:

With 6,6′-[(3,3′-di-tert-butyl-5,5′-dimethoxy-1,1′-biphenyl-2,2′-diyl)bis(oxy)]bis(di-benzo[d,f][1,3,2]dioxaphosphepin); bis(dibenzylideneacetone)-palladium⁽⁰⁾; In acetonitrile; at 60 ℃; for 0.5h; regioselective reaction; Schlenk technique;

DOI:10.1002/adsc.201901250

Reference yield: 94.0%

3-chloro-3-methyl-1-butene (2190-48-9) + thiophenol (108-98-5) + 3-chloroprop-1-ene (107-05-1) → 3-methyl-1-phenylsulfanylbut-2-ene (10276-04-7)

Guidance literature:

With sodium hydride; 18-crown-6 ether; In diethyl ether; for 12h; Ambient temperature;

DOI:10.1021/jo01289a018

upstream raw materials:

ethanol

3-chloro-3-methyl-1-butene

sodium thiophenolate

thiophenol

Downstream raw materials:

2,7-Dimethyl-4-phenylmercapto-octadien-(2,6)

2,2-Dimethyl-but-3-en-thio-saeure-5-phenylester

4-methyl-N-(2-methylbut-3-en-2-yl)-N-(phenylthiol)benzenesulfonamide

3-Methyl-1-phenylmercapto-buten-⁽²⁾