S-Methyl hexanethioate

Base Information

• Chemical Name: S-Methyl hexanethioate
• CAS No.: 2432-77-1
• Molecular Formula: C7H14 O S
• Molecular Weight: 146.254
• Hs Code.: 2930909090
• European Community (EC) Number: 219-410-8
• UNII: MC7G128ACI
• DSSTox Substance ID: DTXSID1062417
• Nikkaji Number: J125.770F
• Wikidata: Q27283845
• Metabolomics Workbench ID: 48540
• Mol file: 2432-77-1.mol

Synonyms:S-Methyl hexanethioate;S-Methyl thiohexanoate;2432-77-1;Methanethiol caproate;Hexanethioic acid, S-methyl ester;UNII-MC7G128ACI;MC7G128ACI;EINECS 219-410-8;S-methyl thiocaproate;S-Methyl hexanethioate #;S-(methyl thio) hexanoate;SCHEMBL3506754;DTXSID1062417;FEMA NO. 3862;methyl thiohexanoate, AldrichCPR;FEMA 3862;CHEBI:173386;S-METHYL HEXANETHIOATE [FHFI];AKOS006277831;1-(METHYLSULFANYL)HEXAN-1-ONE;Q27283845;QRL

Chemical Property of S-Methyl hexanethioate

Chemical Property:

• Vapor Pressure: 0.638mmHg at 25°C
• Boiling Point: 187.2°Cat760mmHg
• Flash Point: 60.5°C
• PSA: 42.37000
• Density: 0.942g/cm³
• LogP: 2.45630
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 146.07653624
• Heavy Atom Count: 9
• Complexity: 81

Purity/Quality:

99% ^*data from raw suppliers

S-METHYL THIOHEXANOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(=O)SC

Technology Process of S-Methyl hexanethioate

There total 4 articles about S-Methyl hexanethioate 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: 93.0%

methyl hexanoate (106-70-7) + trimethylaluminum (75-24-1) → S-methyl hexanethioate (2432-77-1)

Guidance literature:

trimethylaluminum; With sulfur; In toluene; for 2h; Reflux;

methyl hexanoate; In dichloromethane; toluene; at 0 - 20 ℃; for 2h;

DOI:10.1039/b909133e

Reference yield: 90.0%

1-(methylthio)-1-hexyne (35460-19-6) → S-methyl hexanethioate (2432-77-1)

Guidance literature:

With silica gel; toluene-4-sulfonic acid; In dichloromethane; at 40 ℃; for 52h;

DOI:10.1016/S0040-4020(01)00200-9

Reference yield: 55.0%

methyl thiocyanate (556-64-9) + hexanoic acid (142-62-1) → S-methyl hexanethioate (2432-77-1)

Guidance literature:

With trifluorormethanesulfonic acid; for 4h; Heating;

upstream raw materials:

methyl thiocyanate

2-bromohexanoic acid

hexanoic acid

1-(methylthio)-1-hexyne

Refernces

• 1、 Braga, Antonio L,Martins, Tales L.C,Silveira, Claudio C,Rodrigues, Oscar E.D. "Synthesis of chalcogenol esters from chalcogenoacetylenes". . p. 3297 - 3300. Retrieved 2007/10/03.
• 2、 Vinokurov, V. A.,Gaevoi, E. G.,Klimova, L. Z.,Karakhanov, R. A.. "SYNTHESIS OF S-METHYL ARENE- AND ALKANECARBOTHIOATES BY THE REACTION OF CARBOXYLIC ACIDS WITH METHYL THIOCYANATE". . p. 1990 - 1991. Retrieved 2007/10/02.