1-Hexanthiol
Hexanethiol · hexane-1-thiol · FEMA 3842 · HEXYL MERCAPTAN · hexylthiol · n-Hexanethiol · usafek-4628 · n-Hexylthiol
Identifikatoren & physikalische Daten
| CAS No. | 111-31-9 |
|---|---|
| Summenformel | C6H14S |
| Durchschnittliche Molmasse | 118,24 g/mol |
| Monoisotopische Masse | 118,08162162 g/mol |
| SMILES | CCCCCCS |
| InChIKey | PMBXCGGQNSVESQ-UHFFFAOYSA-N |
| PubChem CID | 8106 |
| ChEMBL | CHEMBL153339 |
| ChEBI | CHEBI:169314 |
| EC No. | 203-857-0 |
| DTXSID | DTXSID0051574 |
| Lokaler Name | 1-Hexanthiol |
Chemische & physikalische Eigenschaften
| XLogP | 3,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 27 |
| Schmelzpunkt | -81--80 °C (lit.) |
| Siedepunkt | 150-154 °C (lit.) |
| Dichte | 0.832 g/mL at 25 °C |
| Brechungsindex | n20/D 1.4482(lit.) |
| FEMA | 3842 | 1-HEXANETHIOL |
| Flammpunkt | 69 °F |
| Lagerbedingungen | Flammables area |
| pKa (Säurekonstante) | 10.55±0.10(Predicted) |
| Aggregatzustand | Liquid |
| Wichte | 0.842 (20/4℃) |
| Farbe | Clear colorless to yellow |
| Geruch | at 0.10 % in propylene glycol. burnt fat sulfury meaty fatty garlic roasted burnt |
| Geruchsart | burnt |
| Geruchsschwelle | 0.000015ppm |
| Löslichkeit | insoluble |
| JECFA Number | 518 |
| BRN | 1731295 |
| Henry-Konstante | 5.2×10-4 mol/(m3Pa) at 25℃, Plyasunova et al. (2004) |
| Dielektrizitätskonstante | 4.4400000000000004 |
| InChI | 1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 |
| InChIKey | PMBXCGGQNSVESQ-UHFFFAOYSA-N |
| SMILES | CCCCCCS |
| LogP (Verteilungskoeffizient) | 3.37 |
| CAS Datenbank | 111-31-9(CAS DataBase Reference) |
| NIST chemische Informationen | 1-Hexanethiol(111-31-9) |
| EPA chemische Informationen | 1-Hexanethiol (111-31-9) |
Sicherheit & Vorschriften
| F | 13 |
|---|---|
| Arbeitsplatzgrenzwert (OEL) | Ceiling: 0.5 ppm (2.7 mg/m3) [15-minute] |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1228 3/PG 2 |
| Zollcode | 29309090 |
| RTECS-Nr. | MO4550000 |
| R-Sätze (R) | 10-20/22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 23-24/25-16 |
| Gefahrenklasse | 3Acute Tox. 4 OralFlam. Liq. 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Occurrence
Reported found in cooked chicken, beef and pork
Verwenden
1-Hexanethiol can be mixed with 4-mercaptophenol to functionalize gold nanoparticles (AuNPs) for use as chemi-resistive sensors. It can also form a protective coating against oxidative reactions and contaminating layers on copper surfaces. It can also be used as a thiol based ligand which finds potential application as a semiconducting material in thin film solar cells.It is used to tune the electrical characteristics in networked carbon nanotube field-effect transistors. It is also used as a monolayer on copper surfaces to retard surface oxidation during exposure to the environment which can then be desorbed effectively with an annealing step in inert N2 to provide a clean Cu surface.