Thioacrolein

Base Information

• Chemical Name: Thioacrolein
• CAS No.: 53439-64-8
• Molecular Formula: C3H4 S
• Molecular Weight: 72.1308
• Hs Code.: 2912190090
• UNII: 24J23YCC3J
• DSSTox Substance ID: DTXSID50201601,DTXSID20601598
• Nikkaji Number: J2.733.665E,J450.092J
• Wikidata: Q27126897
• Metabolomics Workbench ID: 60796
• Mol file: 53439-64-8.mol

Synonyms:Thioacrolein;prop-2-enethial;53439-64-8;thioacrylaldehyde;2-Propenethial;Propadiene-1-thiol;24J23YCC3J;Propenethial;CH2=CHCH=S;alpha-thioallene;81788-93-4;UNII-24J23YCC3J;CHEBI:59787;DTXSID20601598;DTXSID50201601;Q27126897

Chemical Property of Thioacrolein

Chemical Property:

• Vapor Pressure: 188mmHg at 25°C
• Refractive Index: 1.5074 (estimate)
• Boiling Point: 62.8°Cat760mmHg
• Flash Point: °C
• PSA: 32.09000
• Density: 0.92g/cm³
• LogP: 1.17210
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 72.00337130
• Heavy Atom Count: 4
• Complexity: 30.3

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CC=S

Technology Process of Thioacrolein

There total 7 articles about Thioacrolein 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: 80.0%

3-Allylsulfanyl-cyclohexene (201139-56-2) → thioacrolein (53439-64-8) + cyclohex-2-enethione

Guidance literature:

at 600 ℃; under 8E-05 Torr; flash vacuum thermolysis;

DOI:10.1016/S0040-4039(97)10340-9

Reference yield: 35.0%

allyl(prop-2-yn-1-yl)sulfane (89027-60-1) → propene (187737-37-7,13987-01-4,15220-87-8,9003-07-0,676-63-1,25085-53-4) + 1,2-propanediene (463-49-0) + thioacrolein (53439-64-8) + propynethial (83797-21-1) + 1,3-dithia-2-ethynyl-cyclohex-5-ene

Guidance literature:

at 345.4 ℃; under 11.3 Torr; Rate constant; Mechanism; effect of temperature and pressure;

Reference yield:

diallyl sulfoxide (14180-63-3) → thioacrolein (53439-64-8) + allyl alcohol (107-18-6)

Guidance literature:

With cyclohexane; at 162.04 ℃; under 21 Torr; Pressure; Temperature; Overall yield = 67 %; Kinetics; Pyrolysis; Gas phase;

DOI:10.1039/c4ra11403e

upstream raw materials:

3-thietanol acetate

diallyl sulphide

allyl(prop-2-yn-1-yl)sulfane

3-Allylsulfanyl-cyclohexene

Downstream raw materials:

3-(2,4,6-Trimethyl-phenyl)-5-vinyl-[1,4,2]oxathiazole

Refernces

• 1、 Gholami,Izadyar. "Gas-phase kinetics and mechanism of diallyl sulfide thermal decomposition". . p. 153 - 157. Retrieved 2007/10/03.
• 2、 Briard, Emmanuelle,Dat, Yves,Levillain, Jocelyne,Ripoll, Jean-Louis. "Generation by retro-ene reaction of cyclohex-2-enethione and cyclopent-2-enethione". . p. 8707 - 8708. Retrieved 2007/10/03.