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Home > Encyclopedia > 1-Hexanethiol

1-Hexanethiol

1-Hexanethiol structure

1-Hexanethiol 

structure
  • CAS No:

    111-31-9

  • Formula:

    C6H14S

  • Chemical Name:

    1-Hexanethiol

  • Synonyms:

    1-Hexanethiol;Hexanethiol;Hexyl mercaptan;Hexan-1-thiol;n-Hexyl mercaptan;n-Hexylthiol;Hexylthiol;n-Hexanethiol;1-Hexyl mercaptan;1-Mercaptohexane;1-Hexylthiol;NSC 99106;2022216-71-1

  • Categories:

    Flavors and Fragrances  >  Synthetic Fragrances

Description

clear coloreless liquid 1-Hexanethiol has a burnt fat, sulfurous, meaty, fatty odor. Colorless liquid with an unpleasant odor. Mp: -81°C; bp: 152-153°C. Density 0.838 g cm-3 (at 25°C).


N-hexanethiol is a colorless liquid with an unpleasant odor. Mp: -81°C; bp: 152-153°C. Density 0.838 g cm-3 (at 25°C).|Liquid|COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.|colourless liquid with earthy odour|Colorless liquid with an unpleasant odor.


N-hexanethiol is a colorless liquid with an unpleasant odor. Mp: -81°C; bp: 152-153°C. Density 0.838 g cm-3 (at 25°C).|1-Hexanethiol is an alkanethiol.

1-Hexanethiol Basic Attributes

118.24

118.24

1731295

203-857-0

1KH2129A0Q

1523

99106

1228|3336

DTXSID0051574

29309090

Characteristics

1

5.35

Clear colorless to yellow Liquid

0.8367 g/cm3 @ Temp: 25 °C

-81 °C

151 °C

69 °F

n 20/D 1.4482(lit.)

Insoluble

Flammables area

Vapour pressure, kPa at 40°C: 0.16

Relative vapour density (air = 1): 5.04

Oral-Rat LD50: 1254 mg/kg; Abdominal-Mouse LD50: 200 mg/kg

Open flame is flammable; emit toxic sulfur oxide gas in case of heat

vol% in air: 0.7.5

No rapid reaction with air No rapid reaction with water

Sulfides, Organic

n-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.

Class IB Flammable Liquid: Fl.P. below 73°F and BP at or above 100°F.

The vapour is heavier than air and may travel along the ground; distant ignition possible.

Safety Information

III

3

UN 1228 3/PG 2

3

10-20/22

23-24/25-16

MO4550000

Xn

The warehouse is ventilated, low temperature and dry; stored and transported separately from food, acids and oxidants

Stable under normal temperatures and pressures.

P261-P311

H226-H302-H331

Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion and poison hazard indoors, outdoors or in sewers. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water. (ERG, 2016)|Flammable. Gives off irritating or toxic fumes (or gases) in a fire.|Flammable - 3rd degree

|Danger|H225 (52.44%): Highly Flammable liquid and vapor [Danger Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P312, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 164 companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H225: Highly Flammable liquid and vapor [Danger Flammable liquids]|P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P301+P312, P303+P361+P353, P304+P340, P307+P311, P311, P321, P330, P370+P378, P403+P233, P403+P235, P405, and P501

Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]: CAUTION: All these products have a very low flash point: Use of water spray when fighting fire may be inefficient. SMALL FIRE: Dry chemical, CO2, water spray or alcohol-resistant foam. LARGE FIRE: Water spray, fog or alcohol-resistant foam. Move containers from fire area if you can do it without risk. Dike fire-control water for later disposal; do not scatter the material. Use water spray or fog; do not use straight streams. FIRE INVOLVING TANKS OR CAR/TRAILER LOADS: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire. For massive fire, use unmanned hose holders or monitor nozzles; if this is impossible, withdraw from area and let fire burn. (ERG, 2016)|Use water spray, powder, alcohol-resistant foam, carbon dioxide.

Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]: As an immediate precautionary measure, isolate spill or leak area for at least 50 meters (150 feet) in all directions. SPILL: Increase, in the downwind direction, as necessary, the isolation distance shown above. FIRE: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2016)

Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]: Fully encapsulating, vapor-protective clothing should be worn for spills and leaks with no fire. ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). All equipment used when handling the product must be grounded. Do not touch or walk through spilled material. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. A vapor-suppressing foam may be used to reduce vapors. SMALL SPILL: Absorb with earth, sand or other non-combustible material and transfer to containers for later disposal. Use clean, non-sparking tools to collect absorbed material. LARGE SPILL: Dike far ahead of liquid spill for later disposal. Water spray may reduce vapor, but may not prevent ignition in closed spaces. (ERG, 2016)

Skin: Wear appropriate personal protective clothing to prevent skin contact. Eyes: Wear appropriate eye protection to prevent eye contact. Wash skin: The worker should immediately wash the skin when it becomes contaminated. Remove: Work clothing that becomes wet should be immediately removed due to its flammability hazard(i.e. for liquids with flash point Change: No recommendation is made specifying the need for the worker to change clothing after the work shift. (NIOSH, 2016)|(See protection codes)

Explosive limits , vol% in air: 0.7-5.5

Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Remove all ignition sources. Cover the spilled material with inert absorbent. Sweep spilled substance into covered sealable containers. Do NOT wash away into sewer.

Fireproof.

No indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.

The substance is irritating to the eyes, skin and respiratory tract. The substance may cause effects on the central nervous system. This may result in lowering of consciousness.

NO open flames, NO sparks and NO smoking.

Use ventilation, local exhaust or breathing protection.

Protective gloves.

Wear safety spectacles or eye protection in combination with breathing protection.

Toxicity

highly toxic

Drug Information

Exposure Routes: inhalation, ingestion, skin and/or eye contact Symptoms: Irritation eyes, skin, nose, throat; lassitude (weakness, exhaustion), cyanosis, increased respiration, nausea, drowsiness, headache, vomiting Target Organs: Eyes, skin, respiratory system, central nervous system, blood (NIOSH, 2016)

Eye: If this chemical contacts the eyes, immediately wash the eyes with large amounts of water, occasionally lifting the lower and upper lids. Get medical attention immediately. Contact lenses should not be worn when working with this chemical. Skin: If this chemical contacts the skin, immediately wash the contaminated skin with soap and water. If this chemical penetrates the clothing, immediately remove the clothing, wash the skin with soap and water, and get medical attention promptly. Breathing: If a person breathes large amounts of this chemical, move the exposed person to fresh air at once. If breathing has stopped, perform mouth-to-mouth resuscitation. Keep the affected person warm and at rest. Get medical attention as soon as possible. Swallow: If this chemical has been swallowed, get medical attention immediately. (NIOSH, 2016)|(See procedures)


Fresh air, rest. Refer for medical attention.


Remove contaminated clothes. Rinse skin with plenty of water or shower.


First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

The substance can be absorbed into the body by inhalation and by ingestion.|inhalation, ingestion, skin and/or eye contact

irritation eyes, skin, nose, throat; lassitude (weakness, exhaustion), cyanosis, increased respiration, nausea, drowsiness, headache, vomiting


Headache. Dizziness. Drowsiness. Nausea.


Redness. Pain.


Redness. Pain.

Eyes, skin, respiratory system, central nervous system, blood

1-Hexanethiol Use and Manufacturing

Uses

Intermediate, synthetic rubber processing. See thiol.

1-Hexanethiol: ACTIVE

Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index|Fire Hazards -> Flammable - 3rd degree

Flavoring Agents

Computed Properties

Molecular Weight:118.24
XLogP3:3.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:4
Exact Mass:118.08162162
Monoisotopic Mass:118.08162162
Topological Polar Surface Area:1
Heavy Atom Count:7
Complexity:27.4
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

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