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phenyl mercaptan
benzenethiol

Supplier Sponsors

Name:benzenethiol
CAS Number: 108-98-5Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:203-635-3
FDA UNII:7K011JR4T0
Nikkaji Web:J2.874F
Beilstein Number:0506523
MDL:MFCD00004826
CoE Number:11585
XlogP3:2.50 (est)
Molecular Weight:110.17882000
Formula:C6 H6 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:525 benzenethiol
FLAVIS Number:12.080 (Old)
DG SANTE Food Flavourings:12.080 thiophenol
FEMA Number:3616 benzenethiol
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):108-98-5 ; BENZENETHIOL
FDA Regulation:
FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION
Subpart F--Flavoring Agents and Related Substances
Sec. 172.515 Synthetic flavoring substances and adjuvants.
 
Physical Properties:
Appearance:colorless to pale yellow clear liquid (est)
Assay: 97.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:1.07300 to 1.08000 @ 25.00 °C.
Pounds per Gallon - (est).: 8.928 to 8.987
Refractive Index:1.58900 to 1.59300 @ 20.00 °C.
Melting Point: -15.00 °C. @ 760.00 mm Hg
Boiling Point: 169.00 °C. @ 760.00 mm Hg
Boiling Point: 46.40 °C. @ 10.00 mm Hg
Vapor Pressure:2.073000 mmHg @ 25.00 °C. (est)
Vapor Density:3.8 ( Air = 1 )
Flash Point: 123.00 °F. TCC ( 50.56 °C. )
logP (o/w): 2.520
Soluble in:
 alcohol, slightly
 ether
 oils
 water, 765.5 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
hexyl mercaptan
methyl mercaptan
2-naphthyl mercaptan
nonyl mercaptan
octyl mercaptan
peach mercaptan
1-phenethyl mercaptan
2-phenethyl mercaptan
prenyl mercaptan
propyl mercaptan
isopropyl mercaptan
2-thienyl mercaptan
3-thienyl mercaptan
tridecyl mercaptan
undecyl mercaptan
 
Organoleptic Properties:
Odor Type: meaty
Odor Strength:high ,
recommend smelling in a 0.10 % solution or less
garlic
Odor Description:at 0.10 % in propylene glycol. repulsive penetrating garlic
meaty phenolic sulfurous rubbery alliaceous
Odor Description:Meaty, phenolic, sulfuraceous, with a rubbery allicious backnote
Mosciano, Gerard P&F 16, No. 2, 49, (1991)
Flavor Type: meaty
meaty phenolic burnt rubbery sulfurous
Taste Description: at 20.00 ppm. Meaty, phenolic, with a burnt rubber sulfureous nuance
Mosciano, Gerard P&F 16, No. 2, 49, (1991)
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Aceto
Thiophenol
Jinan Enlighten Chemical Technology(Wutong Aroma )
Benzenethiol
Penta International
THIOPHENOL 1% IN PROPYLENE GLYCOL
Penta International
THIOPHENOL SYNTHETIC 1% IN ETHYL ALCOHOL
Penta International
THIOPHENOL SYNTHETIC 1% IN TRIACETIN
Penta International
THIOPHENOL
Sigma-Aldrich
Benzenethiol, ≥98%, FG
Odor: alliaceous (onion, garlic)
Certified Food Grade Products
Synerzine
Benzenethiol
WholeChem
Benzenethiol, >=98%, FG
 
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
T+ - Very toxic.
R 10 - Flammable.
R 24/25 - Toxic in contact with skin and if swallowed.
R 26 - Very toxic by inhalation.
R 41 - Risk of serious damage to eyes.
S 01/02 - Keep locked up and out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
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 28 - After contact with skin, wash immediately with plenty of water.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
S 45 - In case of accident or if you feel unwell seek medical advice immediately.
 
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:
gavage-rat LD50 46 mg/kg
(Fairchild & Stokinger, 1958)

oral-bird - wild LD50 24 mg/kg
Toxicology and Applied Pharmacology. Vol. 21, Pg. 315, 1972.

intraperitoneal-mouse LD50 25 mg/kg
National Technical Information Service. Vol. AD277-689

oral-mouse LD50 267 mg/kg
BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"
National Technical Information Service. Vol. OTS0557376

intraperitoneal-rat LD50 9800 ug/kg
BEHAVIORAL: COMA BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

oral-rat LD50 46200 ug/kg
LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: COMA
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

Dermal Toxicity:
skin-rabbit LD50 134 mg/kg
BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: CYANOSIS BEHAVIORAL: ATAXIA
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

skin-rat LD50 300 mg/kg
BEHAVIORAL: TREMOR LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION SKIN AND APPENDAGES (SKIN): PRIMARY IRRITATION: AFTER TOPICAL EXPOSURE
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

Inhalation Toxicity:
inhalation-mouse LC50 28 ppm/4H
SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

inhalation-rat LC50 33 ppm/4H
SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) 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 phenyl mercaptan usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.73 (μg/capita/day)
Structure Class: II
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: 12
 average usual ppmaverage maximum ppm
baked goods: -5.30000
beverages(nonalcoholic): -1.50000
beverages(alcoholic): -3.70000
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: -0.20000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -5.50000
fruit ices: --
gelatins / puddings: -2.50000
granulated sugar: --
gravies: --
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: -3.10000
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: -5.50000
soups: --
sugar substitutes: --
sweet sauces: --
 
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 74 (FGE.74)[1]: Consideration of Simple Aliphatic Sulphides and Thiols evaluated by JECFA (61st meeting) Structurally related to Aliphatic and Alicyclic Mono-, Di-, Tri-, and Polysulphides with or without Additional Oxygenated Functional Groups from Chemical Group 20 evaluated by EFSA in FGE.08 (2008)
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

Flavouring Group Evaluation 91 (FGE.91): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev1 (2009)
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
NLM Hazardous Substances Data Bank:Search
Chemical Carcinogenesis Research Information System:Search
Cancer Citations:Search
Toxicology Citations:Search
Env. Mutagen Info. Center:Search
NLM Developmental and Reproductive Toxicity:Search
EPA Substance Registry Services (TSCA):108-98-5
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :7969
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 2337
WGK Germany:3
benzenethiol
Chemidplus:0000108985
EPA/NOAA CAMEO:hazardous materials
RTECS:108-98-5
 
References:
 benzenethiol
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:108-98-5
Pubchem (cid):7969
Pubchem (sid):134973506
 
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 Substances Added to Food (formerly EAFUS):View
CHEBI:View
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB33746
FooDB:FDB011878
Export Tariff Code:2930.90.2800
Haz-Map:View
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View
RSC Learn Chemistry:View
FAO:Benzenethiol
Formulations/Preparations:
grade: 99%
 
Potential Blenders and core components note
For Odor
alliaceous
dimethyl trisulfide
FL/FR
dipropyl disulfide
FL/FR
burnt
rum ether
FL/FR
caramellic
coffee dione
FL/FR
iso
propenyl pyrazine
FL/FR
shoyu furanone
FL/FR
coffee
coffee difuran
FL/FR
furfuryl mercaptan
FL/FR
floral
ortho-
methyl acetophenone
FL/FR
fruity
tropical trithiane
FL/FR
meaty
meaty dithiane
FL/FR
4-
methyl nonanoic acid
FL/FR
sulfuryl acetate
FL/FR
minty
agathosma crenulata leaf oil
FL/FR
musty
hazelnut pyrazine
FL/FR
nutty
3,5-
cocoa pyrazine
FL/FR
4,5-
dimethyl-2-ethyl-3-thiazoline
FL/FR
2-
methyl pyrazine
FL/FR
5-
methyl quinoxaline
FL/FR
2-
methyl-3-(methyl thio) pyrazine
FL/FR
2,3,5,6-
tetramethyl pyrazine
FL/FR
phenolic
2-iso
propyl phenol
FL/FR
smoky
birch tar oil
FL/FR
sulfurous
benzothiazole
FL/FR
ethyl 3-mercaptopropionate
FL/FR
fish thiol
FL/FR
furfuryl thioacetate
FL/FR
2-
mercaptopropionic acid
FL/FR
4-
methyl 4-mercaptopentan-2-one 1% solution
FL/FR
tobacco
methyl benzoxole
FL/FR
tonka
whiskey lactone
FL/FR
woody
4-iso
propyl phenol
FL/FR
For Flavor
No flavor group found for these
acetaldehyde diethyl mercaptal
FL
4-
acetyl-2-methyl pyrimidine
FL
gamma-
aminobutyric acid
FL
amyl mercaptan
FL
benzyl disulfide
FL
benzyl methyl sulfide
FL
birch tar oil
FL/FR
2-
butenoic acid
FL
2-iso
butyl-4,5-dimethyl oxazole
FL
2-(2-
butyl)-4,5-dimethyl-3-thiazoline
FL
cyclopropyl (E,Z)-2,6-nonadienamide
FL
2,5-
diethyl thiazole
FL
dimethyl dihydrocyclopentapyrazine
FL
dimethyl tetrasulfide
FL
4,5-
dimethyl-2-ethyl thiazole
FL
2,6-
dimethyl-3-((2-methyl-3-furyl)thio)-4-heptanone
FL
bis(2,5-
dimethyl-3-furyl) disulfide
FL
2,5-
dimethyl-3-thiofuroyl furan
FL
ethyl (E,Z)-2,6-nonadienamide
FL
S-
ethyl 2-acetyl aminoethane thioate
FL
ethyl 3-mercaptopropionate
FL/FR
ethyl 4-(acetyl thio) butyrate
FL
ethyl dimethyl pyrazine
FL
(Z+E)-5-
ethyl-4-methyl-2-(2-butyl) thiazoline
FL
(Z+E)-5-
ethyl-4-methyl-2-(2-methyl propyl) thiazoline
FL
4-
methyl 4-mercaptopentan-2-one 1% solution
FL/FR
methyl dihydrofuran thiol
FL
2-
methyl thiazolidine
FL
2-(
methyl thio) ethanol
FL
2-(
methyl thio) methyl-2-butenal
FL
2-
methyl-3-(methyl thio) pyrazine
FL/FR
2-
methyl-3-furyl tetrasulfide
FL
3-((2-
methyl-3-furyl)thio)-4-heptanone
FL
4-((2-
methyl-3-furyl)thio)-5-nonanone
FL
1,9-
nonane dithiol
FL
peanut dithiazine
FL
1-
phenethyl mercaptan
FL
1,3-
propane dithiol
FL
propyl 2-methyl-3-furyl disulfide
FL
iso
propyl disulfide
FL
3-
thienyl mercaptan
FL
N-(2-(3,4-
dimethoxyphenyl)ethyl)-3,4-dimethoxycinnamic acid amide
FL
3,7-
dimethyl-2,6-octadien-1-yl cyclopropyl carboxamide
FL
4-
mercapto-2-pentanone 1% in acetoin
FL
2-
methyl-1-methyl thio-2-butene
FL
pyrrolidino-(1,2E)-4H-2,4-dimethyl-1,3,5-dithiazine
FL
1-(2-
thienyl) butanone
FL
alliaceous
alliaceous
1,3-
butane dithiol
FL
dimethyl trisulfide
FL/FR
dipropyl disulfide
FL/FR
3-
tetrahydrothiophenone
FL
anisic
ortho-
methyl acetophenone
FL/FR
burnt
bacon dithiazine
FL
1,6-
hexane dithiol
FL
iso
propenyl pyrazine
FL/FR
4-iso
propyl phenol
FL/FR
rum ether
FL/FR
caramellic
caramel furanone
FL
shoyu furanone
FL/FR
chemical
2,5-
dimethyl furan
FL
cocoa
butyraldehyde
FL
coffee
coffee difuran
FL/FR
coffee dione
FL/FR
furfuryl mercaptan
FL/FR
2-
thiophene thiol
FL
earthy
difurfuryl sulfide
FL
1,8-
octane dithiol
FL
eggy
iso
propyl mercaptan
FL
fatty
4,5-
dimethyl-2-propyl oxazole
FL
4-
methyl nonanoic acid
FL/FR
fruity
tropical trithiane
FL/FR
green
2,5-
dimethyl-4-ethyl oxazole
FL
malty
yeast thiazoline
FL
meaty
4-
allyl-2,6-dimethoxyphenol
FL
benzothiazole
FL/FR
2,6-
dimethyl thiophenol
FL
2,5-
dimethyl-3-furan thiol
FL
1,1-
ethane dithiol 1% in ethanol 94.5% / ethyl acetate 4%
FL
4-
furfuryl thio-2-pentanone
FL
meaty dithiane
FL/FR
2-
mercaptomethyl pyrazine
FL
2-
mercaptopropionic acid
FL/FR
2-
methyl 3-(methyl thio) furan
FL
12-
methyl tridecanal
FL
bis(2-
methyl-3-furyl) disulfide
FL
S-(2-
methyl-3-furyl) ethane thioate
FL
2-
methyl-3-tetrahydrofuran thiol
FL
propyl 2-mercaptopropionate
FL
pyrazinyl ethane thiol
FL
2-
pyridinyl methane thiol
FL
sulfuryl acetate
FL/FR
thialdine
FL
ortho-
thiocresol
FL
ortho-
thioguaiacol
FL
metallic
2,5-
dihydroxy-1,4-dithiane
FL
minty
agathosma crenulata leaf oil
FL/FR
musty
2-
ethoxythiazole
FL
hazelnut pyrazine
FL/FR
nutty
3-
acetyl-2,5-dimethyl thiophene
FL
3,5(6)-
cocoa pyrazine
FL
3,5-
cocoa pyrazine
FL/FR
3,5-
diethyl-2-methyl pyrazine
FL
2,5-
diethyl-3-methyl pyrazine
FL
4,5-
dimethyl-2-ethyl-3-thiazoline
FL/FR
methyl benzoxole
FL/FR
2-
methyl pyrazine
FL/FR
5-
methyl quinoxaline
FL/FR
nutty thiazole
FL
2,3,5,6-
tetramethyl pyrazine
FL/FR
onion
furfuryl isopropyl sulfide
FL
phenolic
2-
hydroxyisophorone
FL
propyl 2-furoate
FL
popcorn
2-
propionyl-2-thiazoline
FL
roasted
furfuryl thioacetate
FL/FR
hexyl mercaptan
FL
savory
N-(2,4-
dimethoxybenzyl)-N2-(2-(pyridin-2-yl)ethyl) oxalamide
FL
N-(
heptan-4-yl)benzo(D)(1,3)dioxole-5-carboxamide
FL
N1-(2-
methoxy-4-methyl benzyl)-N2-(2-(pyridin-2-yl)ethyl) oxalamide
FL
N1-(2-
methoxy-4-methyl benzyl)-N2-2(2-(5-methyl pyridin-2-yl)ethyl) oxalamide
FL
solvent
2-
ethyl furan
FL
2-iso
propyl phenol
FL/FR
sulfurous
2,3-
butane dithiol
FL
diphenyl disulfide
FL
S-
ethyl thioacetate
FL
fish thiol
FL/FR
methyl 2-methyl-3-furyl disulfide
FL
3-
methyl-2-butane thiol
FL
2-
naphthyl mercaptan
FL
roasted butanol
FL
vegetable
tyramine
FL
woody
whiskey lactone
FL/FR
 
Potential Uses:
FLcoffee
FLgarlic
FLmeat
FLnut
FLonion
 
Occurrence (nature, food, other):note
 beef boiled beef
Search PMC Picture
 clover red clover leaf
Search Trop Picture
 cocoa roasted cocoa powder
Search Trop Picture
 
Synonyms:
 benzene thiol
 benzenethiol
 mercaptobenzene
 phenol, thio-
 phenyl thiol
 phenylmercaptan
 phenylsulfide
 thiophenol
 

Articles:

US Patents:3,952,024 - Furfurylthioacetone
PubMed:Environmental and industrial factors relating to flavor tainting of fish in the upper Wisconsin river.
US Patents:Certain 2,5-dimethyl-3-thiopyrazines
PubMed:Toxicological properties of thio- and alkylphenols causing flavor tainting in fish from the upper Wisconsin River.
US Patents:Flavoring agent
PubMed:Volatile compounds in flavor-tainted fish from the Upper Wisconsin River.
PubMed:A method for quantitative analysis of flavor-tainting alkylphenols and aromatic thiols in fish.
 
Notes:
Flavouring agent Thiophenol is a chemical compound with the formula C6H5SH, and sometimes abbreviated as PhSH. The foul-smelling liquid is the principal aromatic thiol. The chemical structures of thiophenols are analogous to phenols except the oxygen atom in the hydroxyl group (-OH) bonded to the aromatic ring is replaced by a sulfur atom. The prefix thio- implies a sulfur-containing compound and when used before a root word name for a compound which would normally contain an oxygen atom, thio- commonly means that the oxygen atom is replaced by a sulfur atom.; Thiophenols also describes a class of compounds formally derived from thiophenol itself. All have a sulfhydryl group (-SH) covalently bonded to an aromatic ring. The organosulfur ligand in medicine merthiolate is a thiophenol.
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