1-Hexadecanethiol

Base Information

• Chemical Name: 1-Hexadecanethiol
• CAS No.: 2917-26-2
• Molecular Formula: C16H34S
• Molecular Weight: 258.512
• Hs Code.: 29309070
• European Community (EC) Number: 220-846-6
• ICSC Number: 0025
• NSC Number: 229568,57866
• UN Number: 1228,3071
• UNII: QR98QIO1QL
• DSSTox Substance ID: DTXSID6062709
• Nikkaji Number: J97.161H
• Wikipedia: Hexadecanethiol
• Wikidata: Q424840
• Mol file: 2917-26-2.mol

Synonyms:1-hexadecanethiol;hexadecane-1-thiol;hexadecanethiol

Chemical Property of 1-Hexadecanethiol

Chemical Property:

• Appearance/Colour: Colorless liquid or white solid
• Vapor Pressure: 0.000237mmHg at 25°C
• Melting Point: 18-20 °C(lit.)
• Refractive Index: n20/D 1.462(lit.)
• Boiling Point: 335.2 °C at 760 mmHg
• Flash Point: 101.7 °C
• PSA: 38.80000
• Density: 0.842 g/cm³
• LogP: 6.39750
• Water Solubility.: INSOLUBLE
• XLogP3: 8.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 14
• Exact Mass: 258.23812226
• Heavy Atom Count: 17
• Complexity: 123
• Transport DOT Label: Flammable Liquid Poison

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi:Irritant
• Statements: R36:
• Safety Statements: S26:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Thiols
• Canonical SMILES: CCCCCCCCCCCCCCCCS
• Inhalation Risk: A harmful contamination of the air will not or will only very slowly be reached on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance is mildly irritating to the eyes, skin and respiratory tract.

Technology Process of 1-Hexadecanethiol

There total 18 articles about 1-Hexadecanethiol 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: 92.0%

C16H33O3S2(1-)*Na(1+) → 16-mercaptohexadecanoate (2917-26-2)

Guidance literature:

With N,N,N,N,N,N-hexamethylphosphoric triamide; samarium diiodide; In tetrahydrofuran;

DOI:10.1081/SCC-200028622

Reference yield: 90.0%

n-cetyl thiocyanate (66143-73-5) → 16-mercaptohexadecanoate (2917-26-2)

Guidance literature:

With samarium diiodide; water; In tetrahydrofuran;

DOI:10.1081/SCC-200028622

Reference yield: 60.0%

n-cetyl thiocyanate (66143-73-5) → 16-mercaptohexadecanoate (2917-26-2) + dihexadecyl disulfide (1561-75-7)

Guidance literature:

With samarium diiodide; In tetrahydrofuran;

DOI:10.1081/SCC-200028622

upstream raw materials:

1-Hexadecanol

1-iodohexadecane

1-Hexadecene

palmitonitrile

Downstream raw materials:

hexadecane-1-sulfonic acid

dihexadecyl disulfide

benzyl(hexadecyl)sulfane

2-(hexadecylthio)ethanol

Refernces

• 1、 Oliver, John S.,Singh, Jaya. "Unambiguous Demonstration of Compression Promoted Dipeptide Synthesis in a Monolayer Film". . p. 6436 - 6438. Retrieved 1997.
• 2、 Deliy, Irina V.,Vlasova, Evgenia N.,Nuzhdin, Alexey L.,Gerasimov, Evgeny Yu.,Bukhtiyarova, Galina A.. "Hydrodeoxygenation of methyl palmitate over sulfided Mo/Al 2O3, CoMo/Al2O3 and NiMo/Al 2O3 catalysts". . p. 2242 - 2250. Retrieved 2014/01/06.
• 3、 Zhan, Zhuang-Ping,Lang, Kai. "One-pot synthetic method of allyl sulfides: Samarium-induced allyl bromide mediated reduction of alkyl thiocyanates and diaryl disulfides in methanolic medium". . p. 1370 - 1371. Retrieved 2007/10/03.