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Octan-1-thiol
1-OCTANETHIOL · NOM · Octanethiol · Octane-1-thiol · N-OCTYL MERCAPTAN · 1-Octylthiol · OCTYL MERCAPTAN · NOM(TM)
Identifikatoren & physikalische Daten
| CAS No. | 111-88-6 |
|---|---|
| Summenformel | C8H18S |
| Durchschnittliche Molmasse | 146,3 g/mol |
| Monoisotopische Masse | 146,11292158 g/mol |
| SMILES | CCCCCCCCS |
| InChIKey | KZCOBXFFBQJQHH-UHFFFAOYSA-N |
| PubChem CID | 8144 |
| ChEMBL | CHEMBL3182056 |
| ChEBI | CHEBI:188351 |
| EC No. | 203-918-1 |
| DTXSID | DTXSID4026894 |
| Lokaler Name | Octan-1-thiol |
Chemische & physikalische Eigenschaften
| XLogP | 4,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 43,8 |
| Stoffklassen | Other Classes -> ThiolsFlammable agents - 2nd degree |
| SpringerMaterials Properties | Boiling point |
| Pestizide | Environmental transformation -> Pesticide transformation products (metabolite, successor) |
| LogP (Verteilungskoeffizient) | 4.21 (estimated) |
| Geruch | Mild odor |
| Dichte | 0.84 (NIOSH, 2024) - Less dense than waterwill float0.8433 at 20 °C/4 °CRelative density (water = 1): 0.840.8433 @ 20°C0.843 g/mL at 25 °C (lit.) |
| Color/Form | Water-white liquid |
| Löslichkeit | Insoluble (NIOSH, 2024)Soluble in ethanolslightly soluble in carbon tetrachlorideInsoluble in waterSolubility in water: none0.004g/lNot miscible in water. |
| Flammpunkt | 115 °F (NIOSH, 2024)69 °C156 °F (69 °C) (Open cup)69 °C o.c.(oc) 115 °F55 °F |
| Siedepunkt | 390 °F at 760 mmHg (NIOSH, 2024)199.1 °C at 760 mm Hg199 °C198.1 °C @760 [mm Hg]197-200 °C (lit.) |
| Decomposition | The substance decomposes on burning producing toxic gases including hydrogen sulfide and sulfur oxides. |
| Schmelzpunkt | -57 °F (NIOSH, 2024)-49.2 °CLiquid molar volume = 0.174195 cu m/kmolIG Heat of Formation = -1.7010X10+8 J/kmolHeat Fusion at Melting Point = 2.4000X10+7 J/kmol-49 °C |
| Dampfdruck | 0.3 hPa (20 °C) |
| Brechungsindex | n20/D 1.452(lit.) |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 10.55±0.10(Predicted) |
| Farbe | Clear colorless |
| Wichte | 0.843 (20/4℃) |
| Geruch | at 0.10%indipropylene glycol. sulfurous |
| Geruchsschwelle | 0.0016ppm |
| BRN | 1733101 |
| Henry-Konstante | 7.1×10-4 mol/(m3Pa) at 25℃, Yaws et al. (2003) |
| Stabilität | Stable. Incompatible with strong acids, strong oxidizing agents, alkali metals. |
| InChI | 1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3 |
| InChIKey | KZCOBXFFBQJQHH-UHFFFAOYSA-N |
| SMILES | CCCCCCCCS |
| LogP (Verteilungskoeffizient) | 4.21 at 20℃ |
| CAS Datenbank | 111-88-6(CAS DataBase Reference) |
| NIST chemische Informationen | 1-Octanethiol(111-88-6) |
| EPA chemische Informationen | 1-Octanethiol (111-88-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 5.9% (17 of 286) of reports.WarningH315 (14%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 286 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1-Octanethiol1-Octanethiol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Octanethiol are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 20-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/197271-Octanethiol: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| DOT-Kennzeichnung | Flammable Liquid Poison |
| Brandgefahren | Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]:Combustible. Gives off irritating or toxic fumes (or gases) in a fire. Above 69 °C explosive vapour/air mixtures may be formed. |
| Brandpotenzial | Combustible |
| Gesundheitsgefahren | Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]: |
| Gefahrenübersicht | May irritate or burn skin and eyesVapors may cause dizziness or suffocation. [CAMEO] An eye irritantAbsorption of large amounts by ingestion or inhalation could produce CNS depression and convulsions. Workers avoid because of obnoxious smell. [CHEMINFO] See THIOLS |
| DOT-Nummer und Handbuch | 1228 131 |
Anwendungen & Verwendung
Verwenden
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).