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Hexadecan-1-thiol
1-HEXADECANETHIOL · N-HEXADECYL MERCAPTAN · HEXADECYL THIOL · hexadecane-1-thiol · HEXADECYL MERCAPTAN · Cetanethiol · MERCAPTAN C16 · 1-CETANETHIOL
Identifikatoren & physikalische Daten
| CAS No. | 22208-70-4 |
|---|---|
| Summenformel | C16H34S |
| Durchschnittliche Molmasse | 258,5 g/mol |
| Monoisotopische Masse | 258,23812226 g/mol |
| SMILES | CCCCCCCCCCCCCCCCS |
| InChIKey | ORTRWBYBJVGVQC-UHFFFAOYSA-N |
| PubChem CID | 18015 |
| EC No. | 220-846-6 |
| DTXSID | DTXSID6062709 |
| Lokaler Name | Hexadecan-1-thiol |
Chemische & physikalische Eigenschaften
| XLogP | 8,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 14 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 123 |
| Stoffklassen | Other Classes -> Thiols |
| SpringerMaterials Properties | Boiling point |
| Dichte | 0.85 (NIOSH, 2024) - Less dense than waterwill floatRelative density (water = 1): 0.840.84 g/mL at 25 °C(lit.) |
| Löslichkeit | Insoluble (NIOSH, 2024)Solubility in water: none |
| Flammpunkt | 215 °F (NIOSH, 2024)Flash point =102 °C135 °C o.c. |
| Schmelzpunkt | 64 to 68 °F (NIOSH, 2024)18 °C64-68 °F18-20 °C(lit.) |
| Dampfdichte | Relative vapor density (air = 1): 8.9 |
| Dampfdruck | 0.1 mmHg (NIOSH, 2024)0.1 [mmHg]Vapor pressure, Pa at 20 °C: 10<0.1 hPa (20 °C) |
| Physical Description | 1-hexadecanethiol appears as colorless liquid or white solid (below 19 °C) with a strong unpleasant odor. Density (as liquid at 25 °C): 0.83 g/cm3.Colorless liquid or solid (below 64-68 degrees F) with a strong odor[NIOSH]LIQUID WITH CHARACTERISTIC ODOUR.Colorless liquid or solid (below 64-68 °F) with a strong odor. |
| Siedepunkt | 184-191 °C7 mm Hg(lit.) |
| Brechungsindex | n20/D 1.462(lit.) |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | Liquid or Waxy Solid |
| pKa (Säurekonstante) | 10.49±0.10(Predicted) |
| Wichte | 0.847 (20/4℃) |
| Farbe | Clear colorless or white to pale-yellow |
| BRN | 1748495 |
| InChI | 1S/C16H34S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3 |
| InChIKey | ORTRWBYBJVGVQC-UHFFFAOYSA-N |
| SMILES | CCCCCCCCCCCCCCCCS |
| LogP (Verteilungskoeffizient) | 8.140 |
| CAS Datenbank | 2917-26-2(CAS DataBase Reference) |
| NIST chemische Informationen | 1-Hexadecanethiol(2917-26-2) |
| EPA chemische Informationen | 1-Hexadecanethiol (2917-26-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1-HexadecanethiolCetylmercaptan: 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 | Class 9 |
| Brandgefahren | Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]:Combustible. Gives off irritating or toxic fumes (or gases) in a fire. |
| Gesundheitsgefahren | Excerpt from NIOSH Pocket Guide for 1-Hexadecanethiol: |
| Gefahrenübersicht | See THIOLS |
| DOT-Nummer und Handbuch | 1228 131(liquid) |
| Reaktive Gruppe | Sulfides, Organic |
| Reactivity Profile | 1-HEXADECANETHIOL is non-flammable but combustible (flash point exceeds 200 °F). Incompatible with oxidizing agents, strong acids and strong bases, alkali metals, and nitric acid. Can react with water, steam or acids to produce toxic and flammable vapors. Reacts violently with powerful oxidizing agents such as calcium hypochlorite (Ca(OCl)2) to generate SOx. Reacts with hydrides to form flammable H2 gasreacts with halogenated hydrocarbons to yield hydrogen halides. Reacts exothermically with aldehydes. Emits toxic compounds of sulfur when when heated to decomposition. |
| Chemical Dangers | Decomposes on burning. This produces toxic gases including sulfur oxides. Reacts violently with strong oxidants, acids, reducing agents and metals. |
| Flammable Limits | Class IIIB Combustible Liquid: Fl.P. at or above 200 °F. |
| Air and Water Reactions | No rapid reaction with air. No rapid reaction with water. |
| Hazard Classes and Categories | Eye Irrit. 2 (100%) |
| Brandbekämpfung | Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]:Use foam, carbon dioxide, powder. |
| Erste-Hilfe-Maßnahmen | Fresh air, rest.Remove contaminated clothes. Rinse and then wash skin with water and soap.First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.Rinse mouth. |
| Erste Hilfe | Excerpt from NIOSH Pocket Guide for 1-Hexadecanethiol:(General first aid procedures) |
| Sichere Lagerung | Separated from strong oxidants, reducing agents, metals and acids. |
| Freisetung ohne Brand | Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]: |
| Verschüttetes entsorgen | Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Carefully collect remainder. Then store and dispose of according to local regulations. |
| Isolation and Evacuation | Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]: |
| Eye Prevention | Wear safety goggles or eye protection in combination with breathing protection. |
| Fire Prevention | NO open flames. |
| Inhalation Risk | A harmful contamination of the air will not or will only very slowly be reached on evaporation of this substance at 20 °C. |
| Skin Prevention | Protective gloves. |
| Ingestion Prevention | Do not eat, drink, or smoke during work. |
| Zielorgane | Eyes, skin, respiratory system, central nervous system, blood |
| Unerwünschte Wirkungen | Other Poison - Chemical Asphyxiant |
| Expositionspfade | inhalation, skin absorption, ingestion, skin and/or eye contact |
| Signs and Symptoms | Cough. Headache. Nausea.Redness.Nausea. Vomiting.irritation eyes, skin, respiratory systemheadache, dizziness, lassitude (weakness, exhaustion), cyanosis, nausea, convulsions |
| F | 13 |
| Arbeitsplatzgrenzwert (OEL) | Ceiling: 0.5 ppm (5.3 mg/m3) [15-minute] |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3334 |
| Zollcode | 29309070 |
| R-Sätze (R) | 36 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26 |
| Lagerklasse | 10 - Combustible liquids |
| Selbstentzündungstemperatur | 260 °C |
Anwendungen & Verwendung
Verwenden
1-Hexadecanethiol is used in the study of nanoparticles and self-assembled monolayers. It is also used to prepare thiol-functionalized 1.5 nm gold nanoparticles via a ligand exchange process with triphenylphosphine-stabilized nanoparticles and in the formation of hydrophobic self-assembled monolayers (SAMs). Due to the length of the alkane chain, the resulting monolayer is highly ordered. 1-Hexadecanethiol is also employed in different fields such as biomedicine, chemical industry, also used in electroplating industry and chemical auxiliaries.