3-Mercapto-2-butanone

Base Information

• Chemical Name: 3-Mercapto-2-butanone
• CAS No.: 40789-98-8
• Molecular Formula: C4H8OS
• Molecular Weight: 104.173
• Hs Code.: 29309090
• European Community (EC) Number: 255-082-2
• UNII: 99G79565PJ
• DSSTox Substance ID: DTXSID90866016
• Nikkaji Number: J294.762E
• Wikidata: Q27272205
• Metabolomics Workbench ID: 45197
• Mol file: 40789-98-8.mol

Synonyms:3-Mercapto-2-butanone;40789-98-8;2-Mercapto-3-butanone;2-BUTANONE, 3-MERCAPTO-;3-sulfanylbutan-2-one;3-Mercaptobutan-2-one;FEMA No. 3298;BRN 1737689;Mercapto-3 butanone-2 [French];Mercapto-3 butanone-2;EINECS 255-082-2;UNII-99G79565PJ;99G79565PJ;4-01-00-03993 (Beilstein Handbook Reference);3-sulanylbutan-2-one;3-mercapto-2- butanone;SCHEMBL641605;(3R)-3-sulfanylbutan-2-one;DTXSID90866016;CHEBI:166838;MFCD00085206;AKOS015897447;3-MERCAPTO-2-BUTANONE [FHFI];3-Mercapto-2-butanone, >=95%, FG;(+/-)-3-MERCAPTO-2-BUTANONE;LS-46823;FT-0615947;M1844;EN300-93727;D91540;A825287;Q-100464;Q27272205

Chemical Property of 3-Mercapto-2-butanone

Chemical Property:

• Appearance/Colour: colourless or pale yellow liquid, becomes cloudy after short storage
• Vapor Pressure: 6.25mmHg at 25°C
• Refractive Index: n20/D 1.4352
• Boiling Point: 140 °C at 760 mmHg
• PKA: 8.38±0.10(Predicted)
• Flash Point: 38.5 °C
• PSA: 55.87000
• Density: 0.981 g/cm³
• LogP: 0.89370
• Storage Temp.: Refrigerator
• Sensitive.: Light Sensitive
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 104.02958605
• Heavy Atom Count: 6
• Complexity: 60.6

Purity/Quality:

98% ^*data from raw suppliers

3-Mercapto-2-butanone >96.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 10-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(=O)C)S

Technology Process of 3-Mercapto-2-butanone

There total 14 articles about 3-Mercapto-2-butanone 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: 60.0%

3-chloro-2-butanone (4091-39-8) → 3-mercapto-2-butanone (40789-98-8)

Guidance literature:

With hydrogen sulfide; sodium carbonate; In water; at 0 ℃;

Reference yield: 10.0%

3-hydroxy-2-butanon (513-86-0,52217-02-4,51555-24-9) → 3-mercapto-2-butanone (40789-98-8)

Guidance literature:

With hydrogen sulfide; In dichloromethane; water; at 80 ℃; for 12h;

DOI:10.1021/jf00056a042

Reference yield:

D-xylose (58-86-6) + vitamin B1 (59-43-8) → 4,5-Dihydro-2-methylthiophen-3-(2H)-on (74015-70-6,13679-85-1) + 5-hydroxyethyl-4-methylthiazole (137-00-8,8042-97-5) + 2-methyltetrahydrofuran-3-one (3188-00-9) + 3-mercapto-2-butanone (40789-98-8) + 3-mercaptopentan-2-one (67633-97-0) + 2-methylfuran-3-thiol (28588-74-1)

Guidance literature:

With L-Cysteine; at 145 ℃; for 0.333333h; pH=7; aq. phosphate buffer;

DOI:10.1021/jf062874w

upstream raw materials:

3-chloro-2-butanone

2,2,4,4-Tetramethyl-[1,3]oxathiolan-5-one

dimethylglyoxal

2-methylfuran-3-thiol

Downstream raw materials:

D,L-3-(methylthio)-2-butanone

butane-2,3-dione-bis-phenylhydrazone

5-(4-methoxyphenyl)-3-methylpentan-2-one

silthiofam

Refernces

• 1、 Phillips, Gary,Fevig, Thomas L.,Lau, Patrick H.,Klemm, George H.,Mao, Michael K.,Ma, Chun,Gloeckner, James A.,Clark, Art S.. "Process research on the synthesis of silthiofam: A novel fungicide for wheat". . p. 357 - 366. Retrieved 2013/09/06.
• 2、 Zheng, Tu-Cai,Burkart, Maureen,Richardson, David E.. "A general and mild synthesis of thioesters and thiols from halides". . p. 603 - 606. Retrieved 2007/10/03.