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Hexadecanethiol

HCID 178916702
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Grundinformationen

CAS
218956-22-0
Standard-SMILES
CCCCCCCCCCCCCCCCS
InChIKey
ORTRWBYBJVGVQC-UHFFFAOYSA-N
Summenformel
C16H34S
Durchschnittliche Molmasse
258,5 g/mol

Überblick

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.

Namen und Bezeichner

Bevorzugter Name
Hexadecanethiol
IUPAC
hexadecane-1-thiol
Englischer Name
1-Hexadecane-d33-thiol
Summenformel
C16H34S
Molmasse
258.51

Namen und Synonyme

1-HEXADECANETHIOLhexadecane-1-thiol2917-26-2HexadecanethiolCetyl mercaptanHexadecyl mercaptann-Hexadecanethioln-Hexadecyl mercaptanhexadecylthiol1-Mercaptohexadecanen-hexadecylthiolQR98QIO1QL
Weitere Namen anzeigen
1-Hexadecane-d33-thiol
NSC 57866NSC-57866DTXSID6062709NSC-229611Hexadecanethiol-1RefChem:75888DTXCID0037946220-846-6

Datenbank-Bezeichner

CAS
218956-22-0
UNII
QR98QIO1QL
EC Number
220-846-6
Nikkaji
J97.161H

Eigenschaften

Berechnete Struktureigenschaften

XLogP
8,3
Polarare Oberfläche (TPSA)
1 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
1
Frei drehbare Bindungen
14
Schwere Atome
17
Formalladung
0
Komplexität
123

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Thiols
SpringerMaterials PropertiesBoiling point
Density · 3 Einträge

0.85 (NIOSH, 2024) - Less dense than water; will float

Relative density (water = 1): 0.84

0.85

Solubility · 3 Einträge

Insoluble (NIOSH, 2024)

Solubility in water: none

Insoluble

Flash Point · 4 Einträge

215 °F (NIOSH, 2024)

Flash point =102 °C

135 °C o.c.

215 °F

Melting Point · 3 Einträge

64 to 68 °F (NIOSH, 2024)

18 °C

64-68 °F

Vapor DensityRelative vapor density (air = 1): 8.9
Vapor Pressure · 4 Einträge

0.1 mmHg (NIOSH, 2024)

0.1 [mmHg]

Vapor pressure, Pa at 20 °C: 10

0.1 mmHg

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H319 (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.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: 1-Hexadecanethiol

Cetylmercaptan: Does not have an individual approval but may be used under an appropriate group standard

The 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 LabelClass 9
Fire Hazards · 2 Einträge

Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]:

Combustible. Gives off irritating or toxic fumes (or gases) in a fire.

Health HazardsExcerpt from NIOSH Pocket Guide for 1-Hexadecanethiol:
Hazards SummarySee THIOLS;
DOT ID and Guide1228 131(liquid)
Reactive GroupSulfides, Organic
Reactivity Profile · 1 Eintrag

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 gas; reacts with halogenated hydrocarbons to yield hydrogen halides. Reacts exothermically with aldehydes. Emits toxic compounds of sulfur when when heated to decomposition.

Chemie und Industrie

Verwendung und Herstellung

Uses1-Hexadecanethiol is used as an intermediate in organic synthesis; in synthetic rubber processing; in surface-active agents; as a polymerization conditioner; and as a corrosion inhibitor.(4,6) [CHEMINFO]
General Manufacturing Information1-Hexadecanethiol: ACTIVE

Anwendungen

Verwenden1-Hexadecane-d33-thiol (CAS# 218956-22-0) is a useful isotopically labeled research compound.

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Physical Description · 4 Einträge

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.

Chemical DangersDecomposes on burning. This produces toxic gases including sulfur oxides. Reacts violently with strong oxidants, acids, reducing agents and metals.
Flammable LimitsClass IIIB Combustible Liquid: Fl.P. at or above 200 °F.
Air and Water ReactionsNo rapid reaction with air. No rapid reaction with water.
Hazard Classes and CategoriesEye Irrit. 2 (100%)

Sicherheit und Schutzausrüstung

Fire Fighting · 2 Einträge

Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]:

Use foam, carbon dioxide, powder.

First Aid Measures · 4 Einträge

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.

First Aid · 2 Einträge

Excerpt from NIOSH Pocket Guide for 1-Hexadecanethiol:

(General first aid procedures)

Safe StorageSeparated from strong oxidants, reducing agents, metals and acids.
Nonfire Spill ResponseExcerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]:
Spillage DisposalCollect 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 EvacuationExcerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]:
Eye PreventionWear safety goggles or eye protection in combination with breathing protection.
Fire PreventionNO open flames.
Inhalation RiskA harmful contamination of the air will not or will only very slowly be reached on evaporation of this substance at 20 °C.
Skin PreventionProtective gloves.
Ingestion PreventionDo not eat, drink, or smoke during work.

Toxikologische Informationen

Target OrgansEyes, skin, respiratory system, central nervous system, blood
Adverse EffectsOther Poison - Chemical Asphyxiant
Exposure Routesinhalation, skin absorption, ingestion, skin and/or eye contact
Signs and Symptoms · 5 Einträge

Cough. Headache. Nausea.

Redness.

Redness.

Nausea. Vomiting.

irritation eyes, skin, respiratory system; headache, dizziness, lassitude (weakness, exhaustion), cyanosis, nausea, convulsions