Butanal, 3-(ethylthio)-

Base Information

• Chemical Name: Butanal, 3-(ethylthio)-
• CAS No.: 27205-24-9
• Molecular Formula: C6H12 O S
• Molecular Weight: 132.227
• Hs Code.: 2930909090
• European Community (EC) Number: 248-321-7
• DSSTox Substance ID: DTXSID10949936
• Nikkaji Number: J24.184I
• Mol file: 27205-24-9.mol

Synonyms:3-(Ethylthio)butanal;27205-24-9;Butanal, 3-(ethylthio)-;3-(ethylsulfanyl)butanal;3-(Ethylthio)butyraldehyde;3-ethylsulfanylbutanal;beta-(Ethylthio)butyraldehyde;EINECS 248-321-7;Butyraldehyde, 3-(ethylthio)-;3-ethylthiobutanal;SCHEMBL2927808;DTXSID10949936;AKOS006277313;Butyraldehyde, 3-(ethylthio)- (6CI);LS-45381;WS-02282;FT-0727108;D86335;W-110692

Chemical Property of Butanal, 3-(ethylthio)-

Chemical Property:

• Vapor Pressure: 0.557mmHg at 25°C
• Refractive Index: 1.457
• Boiling Point: 189.9°Cat760mmHg
• Flash Point: 68.8°C
• PSA: 42.37000
• Density: 0.949g/cm³
• LogP: 1.71700
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 132.06088618
• Heavy Atom Count: 8
• Complexity: 63.5

Purity/Quality:

99% ^*data from raw suppliers

3-(ETHYLSULFANYL)BUTANAL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Moderately toxic by ingestion and skin contact. Low toxicity by inhalation. An eye irritant.
• Hazard Codes: Moderately toxic by ingestion and skin contact. Low toxicity by inhalation. An eye irritant.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCSC(C)CC=O

Technology Process of Butanal, 3-(ethylthio)-

There total 6 articles about Butanal, 3-(ethylthio)- 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: 70.0%

ethanethiol (75-08-1) + crotonaldehyde (123-73-9,4170-30-3) → β-(ethylthio)butyraldehyde (27205-24-9)

Guidance literature:

With sodium hydride; at 20 ℃; for 16h;

DOI:10.1021/jo060582o

Reference yield:

trans-Crotonaldehyde (123-73-9,4170-30-3) + ethanethiol (75-08-1) → β-(ethylthio)butyraldehyde (27205-24-9)

Guidance literature:

With copper diacetate; In benzene;

Reference yield:

triethylamine (121-44-8) + ethanethiol (75-08-1) + crotonaldehyde (123-73-9,4170-30-3) → β-(ethylthio)butyraldehyde (27205-24-9)

Guidance literature:

DOI:10.1021/ja01191a037

upstream raw materials:

triethylamine

ethanethiol

crotonaldehyde

trans-Crotonaldehyde

Downstream raw materials:

4-(3-ethylsulfanyl-butylidene)-2-phenyl-4H-oxazol-5-one

6-ethylthio-4-hydroxyheptan-2-one

(S,E)-5-ethylthio-1-phenylhex-1-en-3-one

6-ethylthio-3-hepten-2-one

Refernces

• 1、 Gonzalez-Rodriguez, Carlos,Parsons, Scott R.,Thompson, Amber L.,Willis, Michael C.. "Rhodium-catalysed intermolecular alkyne hydroacylation: The enantioselective synthesis of α- and β-substituted ketones by kinetic resolution". supporting information; experimental part. p. 10950 - 10954. Retrieved 2010/11/05.
• 2、 Willis, Michael C.,Randell-Sly, Helen E.,Woodward, Robert L.,McNally, Steven J.,Currie, Gordon S.. "Rhodium-catalyzed intermolecular chelation controlled alkene and alkyne hydroacylation: Synthetic scope of β-S-substituted aldehyde substrates". . p. 5291 - 5297. Retrieved 2007/10/03.