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hexyl mercaptan

Chemical Structure

General Material Information

Preferred name hexyl mercaptan
Trivial Name 1-Hexanethiol
Short Description 1-hexanethiol
Formula C6 H14 S
CAS Number 111-31-9
FEMA Number 3842
Flavis Number 12.132
ECHA Number 203-857-0
FDA UNII 1KH2129A0Q
Nikkaji Number J43.519H
Beilstein Number 1731295
MDL MFCD00004909
COE Number 11487
NMR Predictor External link
JECFA Food Flavoring 518 1-hexanethiol
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 111-31-9 ; 1-HEXANETHIOL
Synonyms
  • 1-hexane thiol
  • hexane-1-thiol
  • 1-hexanethiol
  • N- hexanethiol
  • N- hexyl mercaptan
  • 1-hexyl thiol
  • N- hexylmercaptan
  • 1-hexylthiol
  • N- hexylthiol
  • 1-mercaptohexane
  • 1-Hexanethiol
  • Hexanethiol
  • Hexan-1-thiol
  • n-Hexyl mercaptan
  • n-Hexylthiol
  • Hexylthiol
  • n-Hexanethiol
  • 1-Hexyl mercaptan
  • 1-Mercaptohexane
  • 1-Hexylthiol
  • NSC 99106
  • Hexylmercaptane

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Other Information

(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):View
CHEBI:View
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB39806
FooDB:FDB019456
Export Tariff Code:2930.90.9190
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View
FAO:1-Hexanethiol

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 118.24257659912
Specific gravity @ 20 °C
Pounds per Gallon 7.014 to 7.048
Refractive Index 1.448 to 1.452 @ 20 °C
Melting Point -81 to -80°C @ 760 mm Hg
Boiling Point 150 to 154°C @ 760 mm Hg
Vapor Pressure 4.497 mmHg @ 25 °C
Flash Point TCC Value 20.56 °C TCC
logP (o/w) 3.48 est
Solubility
alcohol Yes
oil Yes
water, 177.1 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Burnt
burnt, fatty, sulfurous, meaty, garlic, roasted, alliaceous, nutty
General comment At 0.10 % in propylene glycol. burnt fat sulfury meaty fatty garlic roasted burnt
Mosciano, Gerard P&F 25, No. 3, 25, (2000) At 1.00 %. Intense roasted meaty, sulfurous and slightly alliaceous with roasted meaty and nutty nuance
Flavor Type: Roasted
roasted, burnt, meaty, fatty, rubbery, sulfurous, vegetable
Mosciano, Gerard P&F 25, No. 3, 25, (2000) At 1.00 - 3.00 ppm. Roasted burnt meat with a fatty, rubbery and sulfurous vegetative nuance

Occurrences

Potential Uses

Applications
Odor purposes Fruit , Passion fruit
Flavoring purposes Chocolate , Coffee , Cucumber , Currant black currant , Fish , Mango , Meat , Peach , Peanut , Pepper bell pepper , Tomato

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 10 - Flammable.
R 20/22 - Harmful by inhalation and if swallowed.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 20/21 - When using do not eat, drink or smoke.
S 23 - Do not breath vapour.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
Pictogram
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
intraperitoneal-mouse LD50 200 mg/kg
National Technical Information Service. Vol. AD277-689

intraperitoneal-mouse LD50 1254 mg/kg
LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BEHAVIORAL: COMA BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

intraperitoneal-rat LD50 396 mg/kg
LUNGS, THORAX, OR RESPIRATION: CYANOSIS BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
inhalation-mouse LC50 528 ppm/4H
SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

inhalation-rat LC50 1080 ppm/4H
BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

Safety in use information

Category:
flavoring agents
Recommendation for hexyl mercaptan usage levels up to:
not for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU): ND (μg/capita/day)
Structure Class: I
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 18
Click here to view publication 18
average usual ppmaverage maximum ppm
baked goods: 0.100005.00000
beverages(nonalcoholic): 0.100005.00000
beverages(alcoholic): --
breakfast cereal: 0.100005.00000
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: 0.100005.00000
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: 0.100005.00000
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: 0.100005.00000
milk products: 0.100005.00000
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: 0.500005.00000
snack foods: --
soft candy: 0.100005.00000
soups: 0.100005.00000
sugar substitutes: --
sweet sauces: 0.100005.00000

Safety references

European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Flavouring Group Evaluation 8 (FGE.08)[1]: Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical group 20
View page or View pdf

Flavouring Group Evaluation 8, Revision 1 (FGE.08Rev1): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 8, Revision 3 (FGE.08Rev3): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 08, Revision 4 (FGE.08Rev4): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

EPI System: View
NIOSH International Chemical Safety Cards:search
NIOSH Pocket Guide:search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):111-31-9
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :8106
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 3336
WGK Germany:3
hexane-1-thiol
Chemidplus:0000111319
EPA/NOAA CAMEO:hazardous materials
RTECS:111-31-9