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| CAS No.: | 111-31-9 |
|---|---|
| Name: | 1-Hexanethiol |
| Article Data: | 51 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H14S |
| Molecular Weight: | 118.243 |
| Synonyms: | Hexanethiol(6CI,7CI);1-Hexyl mercaptan;1-Hexylthiol;1-Mercaptohexane;Hexan-1-thiol;Hexyl mercaptan;Hexylthiol;NSC 99106;n-Hexanethiol;n-Hexyl mercaptan;n-Hexylthiol; |
| EINECS: | 203-857-0 |
| Density: | 0.834 g/cm3 |
| Melting Point: | -81 °C |
| Boiling Point: | 152.3 °C at 760 mmHg |
| Flash Point: | 20.6 °C |
| Solubility: | Insoluble in water |
| Appearance: | clear coloreless liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 10-20/22 |
| Safety: | 23-24/25-16 |
| Transport Information: | UN 1228 3/PG 2 |
| PSA: | 38.80000 |
| LogP: | 2.49650 |
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| Conditions | Yield |
|---|---|
| With C28H41NOP2Ru; hydrogen In 1,4-dioxane at 135℃; under 15001.5 Torr; for 36h; Autoclave; | A 99 %Spectr. B 95% |
- 623-43-8, 4358-59-2, 18707-60-3, 130981-57-6
methyl crotonate
- 2307-12-2
S-hexyl ethanethioate
A
- 111-31-9
Hexanethiol
| Conditions | Yield |
|---|---|
| With borohydride exchange resin-Pd In methanol at 65℃; for 2h; | A 0.05 mmol B 93% |
| Conditions | Yield |
|---|---|
| With crotonic acid methyl ester; borohydride exchange resin-Pd In methanol at 65℃; for 2h; | A 0.05 mmol B 93% |
| Conditions | Yield |
|---|---|
| With tetraphosphorus decasulfide In toluene for 1h; Reflux; | 93% |
| Conditions | Yield |
|---|---|
| With tetra-butylammonium bis(1,2-benzenedithiolate)nickel; tetrabutylammonium perchlorate In dichloromethane for 3h; Time; Reagent/catalyst; Electrolysis; | 74% |
- 108781-91-5
(1-Hexylsulfanyl-butoxy)-trimethyl-silane
- 111-31-9
Hexanethiol
| Conditions | Yield |
|---|---|
| With potassium fluoride In methanol Ambient temperature; | 69% |
| Conditions | Yield |
|---|---|
| With 1-(2-hydroxyethyl)-4,6-diphenylpyridin-2-thione In benzene at 20℃; for 24h; | 69% |
- 109-72-8, 29786-93-4
n-butyllithium
- 74585-39-0
2-n-pentyl-1,3-dithiolane
A
- 111-31-9
Hexanethiol
B
- 16967-04-7
butyl hexyl sulfide
C
- 129125-91-3
Decane-5-thiol
| Conditions | Yield |
|---|---|
| In diethyl ether; hexane at 25℃; for 4h; | A 2% B 7% C 67% D 22% |
- 74585-39-0
2-n-pentyl-1,3-dithiolane
A
- 111-31-9
Hexanethiol
B
- 16967-04-7
butyl hexyl sulfide
C
- 129125-91-3
Decane-5-thiol
| Conditions | Yield |
|---|---|
| With n-butyllithium In diethyl ether; hexane at 25℃; for 4h; | A 2% B 7% C 67% D 22% |
| Conditions | Yield |
|---|---|
| With tetraethylammonium iodide; 1-(2-hydroxyethyl)-4,6-diphenylpyridin-2-thione In acetonitrile for 24h; Ambient temperature; | 66% |
| Stage #1: 1-bromo-hexane With thiourea In ethanol for 3h; Heating; Stage #2: With sodium hydroxide In ethanol for 2h; Heating; | 64% |
| With ethanol; potassium hydrosulfide |
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Chemistry
IUPAC Name: Hexane-1-thiol
CAS: 111-31-9
Formula : C6H14S
Molecular Weight: 118.24
Molecular Structure of Hexane-1-thiol (111-31-9):
Melting Point: -81 °C
Density: 0.834 g/cm3
Flash Point: 20.6 °C
Boiling Point: 152.3 °C at 760 mmHg
Index of Refraction: 1.445
Molar Refractivity: 37.74 cm3
Molar Volume: 141.6 cm3
Polarizability: 14.96 ×10-24cm3
Surface Tension: 26.9 dyne/cm
Enthalpy of Vaporization: 37.31 kJ/mol
Vapour Pressure: 4.5 mmHg at 25°C
Appearance: Colorless liquid with an unpleasant odor.
Water Solubility: 177.1(mg/L) at 25°C
Product Categories: thiol flavor
Toxicity Data With Reference
| 1. | orl-rat LD50:1254 mg/kg | AIHAAP American Industrial Hygiene Association Journal. 19 (1958),171. | ||
| 2. | ihl-rat LC50:1080 ppm/4H | AIHAAP American Industrial Hygiene Association Journal. 19 (1958),171. | ||
| 3. | ihl-mus LD50:528 mg/kg | AIHAAP American Industrial Hygiene Association Journal. 19 (1958),171. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Moderately toxic by inhalation and ingestion. A flammable liquid. When heated to decomposition it emits very toxic fumes of SOx. See also MERCAPTANS.
Safety Information about Hexane-1-thiol (111-31-9):
Hazard Codes:
Xn: 
Risk Statements about Hexane-1-thiol (111-31-9):
R10:Flammable.
R20/22: Harmful by inhalation and if swallowed.
Safety Statements about Hexane-1-thiol (111-31-9):
S23: Toxic by inhalation.
S24/25: Toxic in contact with skin and if swallowed.
S16: Keep away from sources of ignition - No smoking.
F13: Malodorous.
RIDADR: UN 1228 3/PG 2
WGK Germany: 3
HazardClass: 3
PackingGroup: III
Standards and Recommendations
NIOSH REL: (n-Alkane Mono Thiols) CL 0.5 ppm/15M
DOT Classification: 3; Label: Flammable Liquid, Poison (UN 1228); DOT Class: 6.1; Label: Poison, Flammable Liquid (UN 3071)
Specification
Description of the product information
The chemical synonyms of Hexane-1-thiol (111-31-9) are1-Hexylthiol ; Hexan-1-thiol ; Hexane-1-thiol ; Hexanethiol ; Hexanethiol(non-specificname) ; Hexanethiolnormal ; Hexylmercaptan(non-specificname) ; Hexylmercaptannormal .
1-Hexanethiol is 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 HX. Reacts exothermically with aldehydes. Emits toxic compounds of sulfur when when heated to decomposition.
Some useful information about the product's operation and storage:May cause eye irritation.May cause skin irritation. May be harmful if absorbed through the skin.Harmful if swallowed. May cause irritation of the digestive tract. May cause nausea and vomiting. Mercaptans may cause nausea and headache.Harmful if inhaled. May cause respiratory tract irritation. Mercaptans may cause nausea and Use spark-proof tools and explosion proof equipment. Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Take precautionary measures against static discharges. Avoid ingestion and inhalation. Use only in a chemical fume hood.Keep away from sources of ignition. Store in a cool, dry place. Store in a tightly closed container. Flammables-area. Store under nitrogen.