3-Mercapto-3-methylbutyl formate

Base Information

• Chemical Name: 3-Mercapto-3-methylbutyl formate
• CAS No.: 50746-10-6
• Molecular Formula: C6H12O2S
• Molecular Weight: 148.226
• Hs Code.: 2930909090
• European Community (EC) Number: 639-611-8
• UNII: 52GQ058752
• DSSTox Substance ID: DTXSID60198790
• Nikkaji Number: J631.674C
• Wikidata: Q27261006
• Metabolomics Workbench ID: 47254
• Mol file: 50746-10-6.mol

Synonyms:3-Mercapto-3-methylbutyl formate;50746-10-6;3-Methyl-3-sulfanylbutyl formate;(3-methyl-3-sulfanylbutyl) formate;3-Mercapto-3-methylbutyl formate (ester);3-mercapto-3-methylbutylformate;UNII-52GQ058752;52GQ058752;Formic acid 3-mercapto-3-methyl-butyl ester;1-Butanol, 3-mercapto-3-methyl-, 1-formate;3-MERCAPTO-3-METHYL-1-BUTYL-1-FORMATE;SCHEMBL3504407;FEMA NO. 3855;FEMA 3855;DTXSID60198790;CHEBI:191604;(3-methyl-3-sulanylbutyl) ormate;3-mercapto-3-methyl butyl formate;3-Methyl-3-sulfanylbutyl formate #;MFCD08457872;3-Mercapto-3-methyl-1-butyl formate;3-METHYL-3-THIOBUTYL FORMATE;AKOS006288255;DS-11256;Formic acid 3-mercapto-3-methylbutyl ester;FT-0671090;FT-0671091;D70907;3-MERCAPTO-3-METHYLBUTYL FORMATE [FHFI];A924399;3-Mercapto-3-methyl-1-butyl-1-formate, AldrichCPR;Q27261006;3-Mercapto-3-methylbutyl formate, analytical reference material

Chemical Property of 3-Mercapto-3-methylbutyl formate

Chemical Property:

• Vapor Pressure: 0.419mmHg at 25°C
• Refractive Index: 1.457
• Boiling Point: 195.5 °C at 760 mmHg
• PKA: 10.88±0.10(Predicted)
• Flash Point: 77.5 °C
• PSA: 65.10000
• Density: 1.019 g/cm³
• LogP: 1.89380
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Sparingly), Methanol (Slightly)
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 148.05580079
• Heavy Atom Count: 9
• Complexity: 91.1

Purity/Quality:

99% ^*data from raw suppliers

3-Mercapto-3-methylbutyl formate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(CCOC=O)S
• Uses: 3-Mercapto-3-methylbutyl formate is one of the major odor-active thiol in pan-roasted white sesame seeds.

Technology Process of 3-Mercapto-3-methylbutyl formate

There total 2 articles about 3-Mercapto-3-methylbutyl formate 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:

3-Methyl-3-sulfanylbutan-1-ol (34300-94-2) → 3-mercapto-3-methylbutyl formate (50746-10-6)

Guidance literature:

With pyridine; formic acid; acetic anhydride;

Reference yield:

→ 3-mercapto-3-methylbutyl formate (50746-10-6)

Guidance literature:

Aus 3-Mercapto-3-methylbutylalkohol + HCOOH + Ac2O;

upstream raw materials:

3-Methyl-3-sulfanylbutan-1-ol

Refernces