EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

hexyl mercaptan
1-hexanethiol

Sponsors

CAS Number: 111-31-9Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:203-857-0
FDA UNII:1KH2129A0Q
Nikkaji Web:J43.519H
Beilstein Number:1731295
MDL:MFCD00004909
CoE Number:11487
XlogP3:3.30 (est)
Molecular Weight:118.24258000
Formula:C6 H14 S
NMR Predictor:Predict (works with chrome or firefox)
Category:flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
JECFA Food Flavoring:518 1-hexanethiol
FLAVIS Number:12.132 (Old)
DG SANTE Food Flavourings:12.132 hexane-1-thiol
FEMA Number:3842 1-hexanethiol
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: 1-HEXANETHIOL
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.84200 to 0.84600 @ 20.00 °C.
Pounds per Gallon - (est).: 7.014 to 7.048
Refractive Index:1.44800 to 1.45200 @ 20.00 °C.
Melting Point: -81.00 to -80.00 °C. @ 760.00 mm Hg
Boiling Point: 150.00 to 154.00 °C. @ 760.00 mm Hg
Vapor Pressure:4.497000 mm/Hg @ 25.00 °C. (est)
Flash Point: 69.00 °F. TCC ( 20.56 °C. )
logP (o/w): 3.480 (est)
Soluble in:
 alcohol
 oil
 water, 177.1 mg/L @ 25 °C (est)
Insoluble in:
 water
Similar Items:note
allyl mercaptan
amyl mercaptan
isoamyl mercaptan
sec-amyl mercaptan
tert-amyl mercaptan
benzyl mercaptan
buchu mercaptan
butyl mercaptan
isobutyl mercaptan
tert-butyl mercaptan
cetyl mercaptan
cyclohexyl mercaptan
cyclopentyl mercaptan
decyl mercaptan
dodecyl mercaptan
2-ethyl hexyl mercaptan
ethyl mercaptan
ethylene mercaptan
furfuryl mercaptan
grapefruit mercaptan
heptyl mercaptan
methyl mercaptan
2-naphthyl mercaptan
nonyl mercaptan
octyl mercaptan
peach mercaptan
1-phenethyl mercaptan
2-phenethyl mercaptan
phenyl mercaptan
prenyl mercaptan
propyl mercaptan
isopropyl mercaptan
2-thienyl mercaptan
3-thienyl mercaptan
tridecyl mercaptan
undecyl mercaptan
 
Organoleptic Properties:
Odor Type: burnt
Odor Strength:high ,
recommend smelling in a 0.10 % solution or less
burnt fatty sulfurous meaty garlic roasted
Odor Description:at 0.10 % in propylene glycol. burnt fat sulfury meaty fatty garlic roasted burnt
roasted meaty sulfurous alliaceous roasted meaty nutty
Odor Description:at 1.00 %. Intense roasted meaty, sulfurous and slightly alliaceous with roasted meaty and nutty nuance
Mosciano, Gerard P&F 25, No. 3, 25, (2000)
Flavor Type: roasted
roasted burnt meaty fatty rubbery sulfurous vegetable
Taste Description: at 1.00 - 3.00 ppm. Roasted burnt meat with a fatty, rubbery and sulfurous vegetative nuance
Mosciano, Gerard P&F 25, No. 3, 25, (2000)
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Beijing Lys Chemicals
1-Hexanethiol
DeLong Chemicals America
1-Hexanethiol
Penta International
1-HEXANETHIOL
Robinson Brothers
1-Hexanethiol F&F
https://www.robinsonbrothers.uk/chemistry-competences
Santa Cruz Biotechnology
For experimental / research use only.
1-Hexanethiol
Sigma-Aldrich: Aldrich
For experimental / research use only.
1-Hexanethiol 95%
Synerzine
1-Hexanethiol
Taytonn
1-Hexane Thiol
TCI AMERICA
For experimental / research use only.
Hexyl Mercaptan >96.0%(GC)
Tengzhou Jitian Aroma Chemiclal
Hexyl Mercaptan
 
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
 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
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
 
References:
 hexane-1-thiol
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:111-31-9
Pubchem (cid):8106
Pubchem (sid):134975017
Flavornet:111-31-9
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2009
(IUPAC):Atomic Weights of the Elements 2009 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Everything Added to Food in the United States (EAFUS):View
CHEBI:View
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB39806
FooDB:FDB019456
Export Tariff Code:2930.90.9190
Haz-Map:View
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View
RSC Learn Chemistry:View
FAO:1-Hexanethiol
 
Potential Blenders and core components note
For Odor
coffee
roasted arabica
coffee bean oil CO2 extract
FL/FR
furfuryl mercaptan
FL/FR
green
(E,Z)-2,6-
nonadienal
FL/FR
nutty
3-
acetyl pyridine
FL/FR
2-
methyl-3-(methyl thio) pyrazine
FL/FR
sulfurous
ethyl 2-mercaptopropionate
FL/FR
fish thiol
FL/FR
2-
mercaptopropionic acid
FL/FR
4-
methyl 4-mercaptopentan-2-one 1% solution
FL/FR
For Flavor
No flavor group found for these
dimethyl tetrasulfide
FL
2,5-
dimethyl-3-thiofuroyl furan
FL
4-
methyl 4-mercaptopentan-2-one 1% solution
FL/FR
2-
methyl-1-butane thiol
FL
2-
methyl-3-(methyl thio) pyrazine
FL/FR
3-((2-
methyl-3-furyl)thio)-4-heptanone
FL
1,9-
nonane dithiol
FL
iso
propyl disulfide
FL
3,7-
dimethyl-2,6-octadien-1-yl cyclopropyl carboxamide
FL
2-
methyl-1-methyl thio-2-butene
FL
alliaceous
alliaceous
1,3-
butane dithiol
FL
3-
tetrahydrothiophenone
FL
burnt
bacon dithiazine
FL
1,6-
hexane dithiol
FL
2-
methyl quinoxaline
FL
coffee
roasted arabica
coffee bean oil CO2 extract
FL/FR
furfuryl mercaptan
FL/FR
methyl furfuryl thiol
FL
earthy
1,8-
octane dithiol
FL
eggy
iso
propyl mercaptan
FL
garlic
garlic oleoresin
FL
green
(E,Z)-2,6-
nonadienal
FL/FR
meaty
2,6-
dimethyl thiophenol
FL
2,5-
dimethyl-3-furan thiol
FL
furfuryl 2-methyl-3-furyl disulfide
FL
2-
mercaptopropionic acid
FL/FR
2-
methyl 3-(methyl thio) furan
FL
S-(2-
methyl-3-furyl) ethane thioate
FL
2-
methyl-3-tetrahydrofuran thiol
FL
phenyl mercaptan
FL
propyl 2-mercaptopropionate
FL
pyrazinyl ethane thiol
FL
2-
pyridinyl methane thiol
FL
thialdine
FL
ortho-
thiocresol
FL
metallic
2,5-
dihydroxy-1,4-dithiane
FL
nutty
3-
acetyl pyridine
FL/FR
nutty thiazole
FL
onion
ethyl 2-mercaptopropionate
FL/FR
sulfurous
2,3-
butane dithiol
FL
butyl mercaptan
FL
S-
ethyl thioacetate
FL
fish thiol
FL/FR
methyl 2-methyl-3-furyl disulfide
FL
roasted butanol
FL
 
Potential Uses:
FLchocolate
FLcoffee
FLcucumber
FLcurrant black currant
FLfish
 fruit
FLmango
FLmeat
FRpassion fruit
FLpeach
FLpeanut
FLpepper bell pepper
FLtomato
 
Occurrence (nature, food, other):note
 beef
Search PMC Picture
 chicken cooked chicken
Search PMC Picture
 pork
Search PMC Picture
 
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
 
 
Notes:
Food additive listed in the EAFUS Food Additive Database (Jan. 2001). Present in cooked meats. Food flavouring agent
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