tert-Octyl mercaptan

Base Information

• Chemical Name: tert-Octyl mercaptan
• CAS No.: 141-59-3
• Deprecated CAS: 126977-99-9
• Molecular Formula: C8H18 S
• Molecular Weight: 146.297
• Hs Code.: 2930909090
• European Community (EC) Number: 205-490-1
• ICSC Number: 1494
• UN Number: 2929,3023
• UNII: K908VW4U2S
• DSSTox Substance ID: DTXSID9059707
• Nikkaji Number: J150.542D
• Wikidata: Q27282104
• Mol file: 141-59-3.mol

Synonyms:tert-Octanethiol;tert-Octyl mercaptan;141-59-3;2,4,4-Trimethyl-2-pentanethiol;2,4,4-Trimethylpentane-2-thiol;2-Pentanethiol, 2,4,4-trimethyl-;T-OCTYL MERCAPTAN;terc. Oktanthiol;tert-Octylmercaptan;terc. Oktanthiol [Czech];HSDB 6319;EINECS 205-490-1;31511-35-0;BRN 1732867;UNII-K908VW4U2S;K908VW4U2S;UN3023;4-01-00-01796 (Beilstein Handbook Reference);isooctanethiol;T-octanethiol;TERT-OCTYLTHIOL;SCHEMBL316017;DTXSID9059707;2,4,4-trimethyl-2-pentanethio;T-OCTYL MERCAPTAN [HSDB];2,4,4-Trimethyl-pentan-2-thiol;2-pentanotiol, 2,4,4-trimetil-;MFCD00014450;AKOS025294491;LS-101775;O0026;Q27282104;tert-Octylmercaptan [UN3023] [Poison, Flammable liquid];tert-Octylmercaptan [UN3023] [Poison, Flammable liquid]

Chemical Property of tert-Octyl mercaptan

Chemical Property:

• Vapor Pressure: 4.95mmHg at 25°C
• Melting Point: -74.15°C
• Refractive Index: 1.4313 (estimate)
• Boiling Point: 150.2°Cat760mmHg
• PKA: 11.37±0.10(Predicted)
• Flash Point: 34.6°C
• PSA: 38.80000
• Density: 0.837g/cm³
• LogP: 3.13100
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 146.11292175
• Heavy Atom Count: 9
• Complexity: 87.2
• Transport DOT Label: Poison Flammable Liquid

Purity/Quality:

99%, ^*data from raw suppliers

2,4,4-TRIMETHYL-2-PENTANETHIOL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Toxic Gases & Vapors -> Other Toxic Gases & Vapors
• Canonical SMILES: CC(C)(C)CC(C)(C)S
• 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. The substance may cause effects on the central nervous system. This may result in convulsions, lowering of consciousness and respiratory depression. Exposure could cause death.
• Uses: tert-Octyl Mercaptan is used as a surfactant in the activity of carbon-supported platinum nanoparticles toward methanol oxidation reaction.

Technology Process of tert-Octyl mercaptan

There total 3 articles about tert-Octyl mercaptan 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: 80.0%

2,4,4-trimethylpent-2-ene (107-40-4) → tert-octyl mercaptan (141-59-3)

Guidance literature:

With aluminium trichloride; hydrogen sulfide; In dichloromethane; at -5 - 0 ℃; for 2h;

DOI:10.1007/BF00962321

Reference yield:

2,2,4-trimethyl-4-nitro-pentane (5342-78-9) → tert-octyl mercaptan (141-59-3)

Guidance literature:

Multistep reaction; (i) Na₂S, sulfur, DMSO, (ii) Al-Hg, H₂O, THF;

DOI:10.1021/ja00490a063

Reference yield:

2,4,4-trimethyl-1-pentene (107-39-1) → tert-octyl mercaptan (141-59-3)

Guidance literature:

With aluminium trichloride; hydrogen sulfide;

upstream raw materials:

2,4,4-trimethyl-1-pentene

2,2,4-trimethyl-4-nitro-pentane

2,4,4-trimethylpent-2-ene

Downstream raw materials:

5-(1,1,3,3-tetramethyl-butyldisulfanyl)-3H-[1,3,4]thiadiazole-2-thione

di(tert-octyl) disulfide

1-mesityl-3-((2,4,4-trimethylpentan-2-ylthio)methyl)pyrrolidine-2,5-dione

Refernces