s-{2-[(3,5,5-Trimethylhexyl)amino]ethyl} hydrogen sulfurothioate

Base Information

• Chemical Name: s-{2-[(3,5,5-Trimethylhexyl)amino]ethyl} hydrogen sulfurothioate
• CAS No.: 27976-15-4
• Molecular Formula: C₁₁H₂₅NO₃S₂
• Molecular Weight: 283.456
• DSSTox Substance ID: DTXSID10950668
• Nikkaji Number: J49.805J
• Mol file: 27976-15-4.mol

Synonyms:BRN 2369355;s-{2-[(3,5,5-trimethylhexyl)amino]ethyl} hydrogen sulfurothioate;DTXSID10950668;2-((3,5,5-Trimethylhexyl)amino)ethanethiol hydrogen sulfate (ester);Ethanethiol, 2-((3,5,5-trimethylhexyl)amino)-, hydrogen sulfate (ester)

Chemical Property of s-{2-[(3,5,5-Trimethylhexyl)amino]ethyl} hydrogen sulfurothioate

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 100.08000
• Density: 1.125g/cm³
• LogP: 4.04610
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 283.12758601
• Heavy Atom Count: 17
• Complexity: 291

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCNCCSS(=O)(=O)O)CC(C)(C)C

Technology Process of s-{2-[(3,5,5-Trimethylhexyl)amino]ethyl} hydrogen sulfurothioate

There total 1 articles about s-{2-[(3,5,5-Trimethylhexyl)amino]ethyl} hydrogen sulfurothioate 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:

3,5,5-trimethylhexanoic acid (3302-10-1) + ethanolamine (141-43-5) → Thiosulfuric acid S-[2-(3,5,5-trimethyl-hexylamino)-ethyl] ester (27976-15-4)

Guidance literature:

Multistep reaction;

DOI:10.1021/jm00296a020

upstream raw materials:

3,5,5-trimethylhexanoic acid

ethanolamine

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