phenyl mercaptan
benzenethiol
 
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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    • Synerzine, Inc.
      Innovation. Customization. Aroma Ingredients.
      Synerzine is a leading supplier of flavor and fragrance ingredients.
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      Building upon our 44 year history, the Synerzine team provides customers around the globe with convenient access to over 1200 high-quality aroma ingredients. We actively engage with customers to add a wide array of new products and services on a regular basis. Our aim is to delight every customer with our exceptional services, large product selection, customization and the highest quality and safety standards. We provide our customers with true value designed to help them bring their products to market faster.
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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
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.
Synonyms   Articles   Notes   Search   Top
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
Synonyms   Articles   Notes   Search   Top
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).
 
 
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Cosmetic Information:
None found
Synonyms   Articles   Notes   Search   Top
Suppliers:
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
Synerzine
THIOPHENOL
WholeChem
Benzenethiol, >=98%, FG
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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.

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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
Click here to view publication 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: --
Synonyms   Articles   Notes   Search   Top
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
Chemical Carcinogenesis Research Information System: Search
Cancer Citations: Search
Toxicology Citations: 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
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References:
 benzenethiol
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 108-98-5
Pubchem (cid): 7969
Pubchem (sid): 134973506
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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): HMDB33746
FooDB: FDB011878
Export Tariff Code: 2930.90.2800
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
Wikipedia: View
FAO: Benzenethiol
Formulations/Preparations:
grade: 99%
Synonyms   Articles   Notes   Search   Top
Potential Blenders and core components note
 
For Odor
alliaceous
 dimethyl trisulfideFL/FR
 dipropyl disulfideFL/FR
 rum etherFL/FR
 coffee dioneFL/FR
isopropenyl pyrazineFL/FR
 shoyu furanoneFL/FR
coffee
 coffee difuranFL/FR
 furfuryl mercaptanFL/FR
floral
ortho-methyl acetophenoneFL/FR
fruity
 tropical trithianeFL/FR
 meaty dithianeFL/FR
4-methyl nonanoic acidFL/FR
 sulfuryl acetateFL/FR
minty
 agathosma crenulata leaf oilFL/FR
 hazelnut pyrazineFL/FR
3,5-cocoa pyrazineFL/FR
4,5-dimethyl-2-ethyl-3-thiazolineFL/FR
2-methyl pyrazineFL/FR
5-methyl quinoxalineFL/FR
2-methyl-3-(methyl thio) pyrazineFL/FR
2,3,5,6-tetramethyl pyrazineFL/FR
phenolic
2-isopropyl phenolFL/FR
 birch tar oilFL/FR
 benzothiazoleFL/FR
 ethyl 3-mercaptopropionateFL/FR
 fish thiolFL/FR
 furfuryl thioacetateFL/FR
2-mercaptopropionic acidFL/FR
4-methyl 4-mercaptopentan-2-one 1% solutionFL/FR
1-phenethyl mercaptanFL/FR
tobacco
 methyl benzoxoleFL/FR
tonka
 whiskey lactoneFL/FR
4-isopropyl phenolFL/FR
 
For Flavor
 
No flavor group found for these
 acetaldehyde diethyl mercaptalFL
4-acetyl-2-methyl pyrimidineFL
gamma-aminobutyric acidFL
 amyl mercaptanFL
 benzyl disulfideFL
 benzyl methyl sulfideFL
 birch tar oilFL/FR
2-butenoic acidFL
2-isobutyl-4,5-dimethyl oxazoleFL
2-(2-butyl)-4,5-dimethyl-3-thiazolineFL
 cyclopropyl (E,Z)-2,6-nonadienamideFL
2,5-diethyl thiazoleFL
 dimethyl dihydrocyclopentapyrazineFL
 dimethyl tetrasulfideFL
4,5-dimethyl-2-ethyl thiazoleFL
2,6-dimethyl-3-((2-methyl-3-furyl)thio)-4-heptanoneFL
bis(2,5-dimethyl-3-furyl) disulfideFL
2,5-dimethyl-3-thiofuroyl furanFL
 ethyl (E,Z)-2,6-nonadienamideFL
S-ethyl 2-acetyl aminoethane thioateFL
 ethyl 3-mercaptopropionateFL/FR
 ethyl 4-(acetyl thio) butyrateFL
 ethyl dimethyl pyrazineFL
(Z+E)-5-ethyl-4-methyl-2-(2-butyl) thiazolineFL
(Z+E)-5-ethyl-4-methyl-2-(2-methyl propyl) thiazolineFL
4-methyl 4-mercaptopentan-2-one 1% solutionFL/FR
 methyl dihydrofuran thiolFL
2-methyl thiazolidineFL
2-(methyl thio) ethanolFL
2-(methyl thio) methyl-2-butenalFL
2-methyl-3-(methyl thio) pyrazineFL/FR
2-methyl-3-furyl tetrasulfideFL
3-((2-methyl-3-furyl)thio)-4-heptanoneFL
4-((2-methyl-3-furyl)thio)-5-nonanoneFL
1,9-nonane dithiolFL
 peanut dithiazineFL
1-phenethyl mercaptanFL/FR
1,3-propane dithiolFL
 propyl 2-methyl-3-furyl disulfideFL
isopropyl disulfideFL
3-thienyl mercaptanFL
N-(2-(3,4-dimethoxyphenyl)ethyl)-3,4-dimethoxycinnamic acid amideFL
3,7-dimethyl-2,6-octadien-1-yl cyclopropyl carboxamideFL
4-mercapto-2-pentanone 1% in acetoinFL
2-methyl-1-methyl thio-2-buteneFL
 pyrrolidino-(1,2E)-4H-2,4-dimethyl-1,3,5-dithiazineFL
1-(2-thienyl) butanoneFL
alliaceous
1,3-butane dithiolFL
 dimethyl trisulfideFL/FR
 dipropyl disulfideFL/FR
3-tetrahydrothiophenoneFL
anisic
ortho-methyl acetophenoneFL/FR
burnt
 bacon dithiazineFL
1,6-hexane dithiolFL
isopropenyl pyrazineFL/FR
4-isopropyl phenolFL/FR
 rum etherFL/FR
caramellic
 caramel furanoneFL
 shoyu furanoneFL/FR
chemical
2,5-dimethyl furanFL
cocoa
 butyraldehydeFL
coffee
 coffee difuranFL/FR
 coffee dioneFL/FR
 furfuryl mercaptanFL/FR
2-thiophene thiolFL
earthy
 difurfuryl sulfideFL
1,8-octane dithiolFL
eggy
isopropyl mercaptanFL
fatty
4,5-dimethyl-2-propyl oxazoleFL
4-methyl nonanoic acidFL/FR
fruity
 tropical trithianeFL/FR
green
2,5-dimethyl-4-ethyl oxazoleFL
malty
 yeast thiazolineFL
meaty
4-allyl-2,6-dimethoxyphenolFL
 benzothiazoleFL/FR
2,6-dimethyl thiophenolFL
2,5-dimethyl-3-furan thiolFL
1,1-ethane dithiol 1% in ethanol 94.5% / ethyl acetate 4%FL
4-furfuryl thio-2-pentanoneFL
 meaty dithianeFL/FR
2-mercaptomethyl pyrazineFL
2-mercaptopropionic acidFL/FR
2-methyl 3-(methyl thio) furanFL
12-methyl tridecanalFL
bis(2-methyl-3-furyl) disulfideFL
S-(2-methyl-3-furyl) ethane thioateFL
2-methyl-3-tetrahydrofuran thiolFL
 propyl 2-mercaptopropionateFL
 pyrazinyl ethane thiolFL
2-pyridinyl methane thiolFL
 sulfuryl acetateFL/FR
 thialdineFL
ortho-thiocresolFL
ortho-thioguaiacolFL
metallic
2,5-dihydroxy-1,4-dithianeFL
minty
 agathosma crenulata leaf oilFL/FR
musty
2-ethoxythiazoleFL
 hazelnut pyrazineFL/FR
nutty
3-acetyl-2,5-dimethyl thiopheneFL
3,5(6)-cocoa pyrazineFL
3,5-cocoa pyrazineFL/FR
3,5-diethyl-2-methyl pyrazineFL
2,5-diethyl-3-methyl pyrazineFL
4,5-dimethyl-2-ethyl-3-thiazolineFL/FR
 methyl benzoxoleFL/FR
2-methyl pyrazineFL/FR
5-methyl quinoxalineFL/FR
 nutty thiazoleFL
2,3,5,6-tetramethyl pyrazineFL/FR
onion
 furfuryl isopropyl sulfideFL
phenolic
2-hydroxyisophoroneFL
 propyl 2-furoateFL
popcorn
2-propionyl-2-thiazolineFL
roasted
 furfuryl thioacetateFL/FR
 hexyl mercaptanFL
savory
N-(2,4-dimethoxybenzyl)-N2-(2-(pyridin-2-yl)ethyl) oxalamideFL
N-(heptan-4-yl)benzo(D)(1,3)dioxole-5-carboxamideFL
N1-(2-methoxy-4-methyl benzyl)-N2-(2-(pyridin-2-yl)ethyl) oxalamideFL
N1-(2-methoxy-4-methyl benzyl)-N2-2(2-(5-methyl pyridin-2-yl)ethyl) oxalamideFL
solvent
2-ethyl furanFL
2-isopropyl phenolFL/FR
sulfurous
2,3-butane dithiolFL
 diphenyl disulfideFL
S-ethyl thioacetateFL
 fish thiolFL/FR
 methyl 2-methyl-3-furyl disulfideFL
3-methyl-2-butane thiolFL
2-naphthyl mercaptanFL
 roasted butanolFL
vegetable
 tyramineFL
woody
 whiskey lactoneFL/FR
 
Synonyms   Articles   Notes   Search   Top
Potential Uses:
 coffeeFL
 garlicFL
 meatFL
 nutFL
 onionFL
Synonyms   Articles   Notes   Search   Top
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   Articles   Notes   Search   Top
Synonyms:
 benzene thiol
 benzenethiol
 mercaptobenzene
 phenol, thio-
 phenyl thiol
 phenylmercaptan
 phenylsulfide
 thiophenol
Synonyms   Articles   Notes   Search   Top
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.
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