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    General Material Information
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phenyl mercaptan

Chemical Structure

General Material Information

Preferred name phenyl mercaptan
Trivial Name Thiophenol
Short Description benzenethiol
Formula C6 H6 S
CAS Number 108-98-5
Deleted CAS Number 1429189-89-8
FEMA Number 3616
Flavis Number 12.08
ECHA Number 203-635-3
FDA UNII 7K011JR4T0
Nikkaji Number J2.874F
Beilstein Number 0506523
MDL MFCD00004826
COE Number 11585
NMR Predictor External link
JECFA Food Flavoring 525 benzenethiol
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 108-98-5 ; BENZENETHIOL
Synonyms
  • benzene thiol
  • benzenethiol
  • mercaptobenzene
  • phenol, thio-
  • phenyl thiol
  • phenylmercaptan
  • phenylsulfide
  • thiophenol
  • Phenylthiol
  • NSC 6953
  • Phenyl hydrosulfide
  • Phenylmercaptane

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):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%

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 110.17881774902
Specific gravity @ 25 °C
Pounds per Gallon 8.928 to 8.987
Refractive Index 1.589 to 1.593 @ 20 °C
Vapor Pressure 2.073 mmHg @ 25 °C
Vapor Density 3.8
Flash Point TCC Value 50.56 °C TCC
logP (o/w) 2.52
Solubility
alcohol, slightly Yes
ether Yes
oils Yes
water, 765.5 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Meaty
garlic, meaty, phenolic, sulfurous, rubbery, alliaceous
General comment At 0.10 % in propylene glycol. repulsive penetrating garlic
Mosciano, Gerard P&F 16, No. 2, 49, (1991) Meaty, phenolic, sulfuraceous, with a rubbery allicious backnote
Flavor Type: Meaty
meaty, phenolic, burnt, rubbery, sulfurous
Mosciano, Gerard P&F 16, No. 2, 49, (1991) At 20.00 ppm. Meaty, phenolic, with a burnt rubber sulfureous nuance

Occurrences

Potential Uses

Applications
Flavoring purposes Coffee, Garlic, Meat, Nut, Onion

Safety Information

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
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: --

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
AIDS Citations: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