2-Ethyl-1-hexanethiol

Base Information

• Chemical Name: 2-Ethyl-1-hexanethiol
• CAS No.: 7341-17-5
• Deprecated CAS: 110502-32-4
• Molecular Formula: C8H18S
• Molecular Weight: 146.297
• Hs Code.: 29309090
• European Community (EC) Number: 230-854-1
• UNII: 9M9TA4S7BL
• DSSTox Substance ID: DTXSID80864041
• Nikkaji Number: J103.158I
• Wikidata: Q27272737
• Metabolomics Workbench ID: 49379
• Mol file: 7341-17-5.mol

Synonyms:2-Ethyl-1-hexanethiol;2-Ethylhexanethiol;7341-17-5;2-Ethylhexane-1-thiol;1-Hexanethiol, 2-ethyl-;2-Ethylhexylmercaptan;2-Ethylhexyl Mercaptan;UNII-9M9TA4S7BL;9M9TA4S7BL;EINECS 230-854-1;2-(Mercaptomethyl)heptane;2-Ethylhexanethiol, 97%;SCHEMBL186018;FEMA NO. 3833;FEMA 3833;DTXSID80864041;2-ETHYLHEXANETHIOL [FHFI];CHEBI:167084;(+/-)-2-ETHYLHEXANETHIOL;MFCD00039654;AKOS024257631;2-ETHYLHEXANETHIOL, (+/-)-;BS-42245;E1031;FT-0636444;D90586;EN300-7083056;W-104452;Q27272737

Chemical Property of 2-Ethyl-1-hexanethiol

Chemical Property:

• Appearance/Colour: colorless or yellowish transparent liquid
• Vapor Pressure: 0.827mmHg at 25°C
• Melting Point: -40 °C
• Refractive Index: n20/D 1.457
• Boiling Point: 188.4 °C at 760 mmHg
• PKA: 10.34±0.10(Predicted)
• Flash Point: 55.7 °C
• PSA: 38.80000
• Density: 0.835 g/cm³
• LogP: 3.13260
• XLogP3: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 146.11292175
• Heavy Atom Count: 9
• Complexity: 52.5

Purity/Quality:

99.5% ^*data from raw suppliers

2-Ethylhexanethiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36-43-52/53
• Safety Statements: 26-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(CC)CS
• Uses: 2-Ethylhexanethiol can be used as a capping agent on the gold surface for the development of chemiresistive vapor sensors. It also forms a SAM on copper indium sulfide (CuInS2) which can be used as an active layer on organic electronic devices such as organic light emitting diodes (OLEDs) and solar cells.

Technology Process of 2-Ethyl-1-hexanethiol

There total 5 articles about 2-Ethyl-1-hexanethiol 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: 97.48%

C8H17S(1-)*Na(1+) → 2-ethylhexane-1-thiol (7341-17-5)

Guidance literature:

With sodium sulfate; In ethanol; water; Large scale;

Reference yield: 68.0%

3-bromomethylheptane (18908-66-2) → 2-ethylhexane-1-thiol (7341-17-5)

Guidance literature:

With potassium hydroxide; hydrogen sulfide; In ethanol; at 53 ℃; for 2h;

DOI:10.1016/S0040-4020(02)00003-0

Reference yield:

2-Ethylhexyl alcohol (104-76-7) → 2-ethylhexane-1-thiol (7341-17-5)

Guidance literature:

Multi-step reaction with 4 steps

1: phosphorus tribromide / 20 - 65 °C / Large scale

2: ethanol / 3 h / 75 - 85 °C / Large scale

3: sodium hydroxide / 2 h / Reflux; Large scale

4: sodium sulfate / ethanol; water / Large scale

With phosphorus tribromide; sodium sulfate; sodium hydroxide; In ethanol; water;

upstream raw materials:

3-bromomethylheptane

3-(chloromethyl)heptane

2-Ethylhexyl alcohol

Downstream raw materials:

bis-(2-ethyl-hexyl)-disulfane

4-tert-butyl-2-nitrophenol

4,5-bis(2-ethylhexylthio)phthalonitrile

Refernces

• 1、 Freydank, Anke C,Humphrey, Mark G,Friedrich, Reiner W,Luther-Davies, Barry. "Synthesis and optical characterization of unsymmetrical oligophenylenevinylenes". . p. 1425 - 1432. Retrieved 2007/10/03.