4-(Methylthio)butanol

Base Information

• Chemical Name: 4-(Methylthio)butanol
• CAS No.: 20582-85-8
• Molecular Formula: C5H12OS
• Molecular Weight: 120.216
• Hs Code.: 2930909090
• European Community (EC) Number: 606-585-4,927-354-7
• UNII: YL87URY6PC
• DSSTox Substance ID: DTXSID60174594
• Nikkaji Number: J899.833G
• Wikidata: Q27294573
• Metabolomics Workbench ID: 49419
• ChEMBL ID: CHEMBL117865
• Mol file: 20582-85-8.mol

Synonyms:4-(Methylthio)butanol;20582-85-8;4-(Methylthio)-1-butanol;4-methylsulfanylbutan-1-ol;4-(methylsulfanyl)butan-1-ol;4-methylthiobutan-1-ol;4-(methylthio)butan-1-ol;4-(Methylsulfanyl)-1-butanol;1-Butanol, 4-(methylthio)-;FEMA No. 3600;UNII-YL87URY6PC;1-Butanol, 4-methylthio;YL87URY6PC;4-(methyl thio) butanol;4-methylsulanylbutan-1-ol;SCHEMBL283183;4-(Methylthio)butanol, 97%;CHEMBL117865;FEMA 3600;DTXSID60174594;CHEBI:166590;4-(Methylthio)-1-butanol, 9CI;4-(Methylthio)-1-butanol, 97%;4-(Methylthio)butanol, 97%, FG;MFCD00002973;AKOS009157553;AS-57612;CS-0204406;FT-0708809;EN300-170886;A814718;J-013439;Q27294573

Chemical Property of 4-(Methylthio)butanol

Chemical Property:

• Vapor Pressure: 0.17mmHg at 25°C
• Refractive Index: n20/D 1.487(lit.)
• Boiling Point: 188 °C at 760 mmHg
• PKA: 15.07±0.10(Predicted)
• Flash Point: 101.7 °C
• PSA: 45.53000
• Density: 0.98 g/cm³
• LogP: 1.12190
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 120.06088618
• Heavy Atom Count: 7
• Complexity: 31.3

Purity/Quality:

99% ^*data from raw suppliers

4-(Methylthio)butanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CSCCCCO
• Description: 4-(Methylthio)butanol has a sulfury, potato, green vegetable odor.

Technology Process of 4-(Methylthio)butanol

There total 4 articles about 4-(Methylthio)butanol 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%

4-Chloro-1-butanol (928-51-8) + sodium thiomethoxide (5188-07-8) → 4-(methylthio)-1-butanol (20582-85-8)

Guidance literature:

With sodium iodide; In ethanol; at 20 ℃; for 12h;

Reference yield:

methylthiol (74-93-1) + 4-Chloro-1-butanol (928-51-8) → 4-(methylthio)-1-butanol (20582-85-8)

Guidance literature:

With sodium methylate; In methanol; Heating;

DOI:10.1016/S0031-9422(00)89832-5

Reference yield:

but-3-en-1-yl(methyl)sulfide (20582-83-6) → 4-(methylthio)-1-butanol (20582-85-8) + 4-methylsulfanyl-2-butanol (13296-23-6)

Guidance literature:

With sodium hydroxide; sodium tetrahydroborate; mercury(II) diacetate; Multistep reaction;

DOI:10.1021/jo00318a019

upstream raw materials:

4-Chloro-1-butanol

sodium thiomethoxide

methylthiol

but-3-en-1-yl(methyl)sulfide

Downstream raw materials:

5'-O-(4,4'-dimethoxytrityl)-3'-O-(4-methylthiobutoxy)-(N,N-diisopropylamino)phosphinyl-2'-deoxythymidine

N⁴-benzoyl-5'-O-(4,4'-dimethoxytrityl)-3'-O-[(diisopropylamino)(4-methylthio-1-butyloxy)phosphinyl]-2'-deoxycytidine

N²-benzoyl-5'-O-(4,4'-dimethoxytrityl)-3'-O-[(diisopropylamino)(4-methylthio-1-butyloxy)phosphinyl]-2'-deoxyguanosine

N⁶-benzoyl-5'-O-(4,4'-dimethoxytrityl)-3'-O-[(diisopropylamino)(4-methylthio-1-butyloxy)phosphinyl]-2'-deoxyadenosine

Refernces

• 1、 -. "Chemical synthesis method for sulforaphane". Paragraph 0013. . Retrieved 2017/11/16.
• 2、 Brown, Herbert C.,Lynch, Gary J.. "Solvomercuration-Demercuration. 9. Oxymercuration-Demercuration of Chloro-, Epoxy-, and Thiomethyl-Substituted Alkenes". . p. 930 - 939. Retrieved 2007/10/02.