1-Octanethiol

Base Information

• Chemical Name: 1-Octanethiol
• CAS No.: 111-88-6
• Molecular Formula: C8H18S
• Molecular Weight: 146.297
• Hs Code.: 29309070
• European Community (EC) Number: 203-918-1
• ICSC Number: 1493
• NSC Number: 41903
• UN Number: 1228
• UNII: 42GO2PA46L
• DSSTox Substance ID: DTXSID4026894
• Nikkaji Number: J5.116K
• Wikipedia: 1-Octanethiol
• Wikidata: Q11883826
• ChEMBL ID: CHEMBL3182056
• Mol file: 111-88-6.mol

Synonyms:1-octanethiol;n-octanethiol;n-octanethiolate;octane-1-thiol

Chemical Property of 1-Octanethiol

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 0.494mmHg at 25°C
• Melting Point: -49 °C
• Refractive Index: 1.452
• Boiling Point: 198.972 °C at 760 mmHg
• PKA: 10.55±0.10(Predicted)
• Flash Point: 68.889 °C
• PSA: 38.80000
• Density: 0.838 g/cm³
• LogP: 3.27670
• Storage Temp.: Store below +30°C.
• Solubility.: 0.004g/l
• Water Solubility.: Not miscible in water.
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 146.11292175
• Heavy Atom Count: 9
• Complexity: 43.8
• Transport DOT Label: Flammable Liquid Poison

Purity/Quality:

99.9% ^*data from raw suppliers

1-Octanethiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,N,Xn,Xi
• Hazard Codes: F,N,Xn,Xi
• Statements: 11-67-65-50/53-43-36/37-20-36/37/38
• Safety Statements: 7-16-57-45-36/37/39-29-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Thiols
• Canonical SMILES: CCCCCCCCS
• Inhalation Risk: No indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.
• Effects of Short Term Exposure: The substance is mildly irritating to the eyes, skin and respiratory tract. The substance may cause effects on the central nervous system. Exposure at high levels could cause lowering of consciousness.
• Uses: 1-Octanethiol can be used to improve charge injection by creating a monolayer of this material on gold source-drain electrode surfaces for bottom-contact thin-film transistors (TFTs). OT can be used as a sulfur precursor for the preparation of shell for CdSe/CdS quantum dots. It forms ligands that help in enhancing the power efficiency of hetero-junction nanorod sensitized solar cells as it enhances the electron extraction from the nanorod and TiO2 interface. OT based stabilized coating on copper nanoparticles (CuNPs) may be used in the dispersion of these colloidal particles in different sample solutions. It can be used to improve charge injection by creating a monolayer on gold source-drain electrode surfaces for bottom-contact thin-film transistors (TFTs).

Technology Process of 1-Octanethiol

There total 62 articles about 1-Octanethiol 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: 79.0%

O,S-dioctyl dithiocarbonate (77570-34-4) → di-n-octyl sulfide (2690-08-6) + dioctyl disulfide (822-27-5) + Octanethiol (111-88-6) + S,S-dioctyl dithiocarbonate (69422-58-8)

Guidance literature:

Aliquat 336; at 100 ℃; for 1.5h; Yields of byproduct given;

DOI:10.1055/s-1981-29371

Reference yield: 78.0%

sodium n-octylsulfanesulfonate (27970-36-1) → dioctyl disulfide (822-27-5) + Octanethiol (111-88-6)

Guidance literature:

With samarium diiodide; water; In tetrahydrofuran;

DOI:10.1081/SCC-200028622

Reference yield: 55.0%

octyl thiocyanate (19942-78-0) → dioctyl disulfide (822-27-5) + Octanethiol (111-88-6)

Guidance literature:

With samarium diiodide; In tetrahydrofuran;

DOI:10.1081/SCC-200028622

upstream raw materials:

1-bromo-octane

oct-1-ene

caprylnitrile

octanol

Downstream raw materials:

3-(octylthio)propanoic acid

5-(3-(octylthio)propyl)benzo[d][1,3]dioxole

benzhydryl-octyl sulfide

n-Octylthiomyristat

Refernces

Rapid formation of diphenylmethyl ethers and thioethers using microwave irradiation and protic ionic liquids

10.1016/j.tetlet.2012.02.011

The research investigates an efficient method for synthesizing diphenylmethyl ethers and thioethers using microwave irradiation and protic ionic liquids (pILs) as co-solvent and catalyst. The study optimizes reaction conditions, identifying TeaMs (triethylamine-methane sulfonic acid) as the most effective pIL for the formation of diphenylmethyl ethers from diphenylmethanol and various alcohols, achieving high yields (60–98%) in short reaction times (10–30 minutes) under mild conditions (80°C). The methodology was also successfully applied to the synthesis of thioethers. Key chemicals involved in the research include diphenylmethanol, various alcohols (such as ethanol, methanol, and n-propanol), protic ionic liquids (TeaH2SO4, TeaMs, TeaFM, and TeaTFA), and thiol compounds (1-octanethiol and thiophenol). The use of microwave irradiation and pILs provides a rapid and clean approach to installing diphenylmethyl groups, offering a practical alternative to traditional methods and demonstrating potential for further synthetic applications.