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2-phenethyl mercaptan

Chemical Structure

General Material Information

Preferred name 2-phenethyl mercaptan
Trivial Name Benzeneethanethiol
Short Description 2-phenylethane-1-thiol
Formula C8 H10 S
CAS Number 4410-99-5
FEMA Number 3894
Flavis Number 12.194
ECHA Number 224-563-9
FDA UNII I4TH2T2INY
Nikkaji Number J205.789A
Beilstein Number 1446618
MDL MFCD00004891
COE Number 11561
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 527 phenethyl mercaptan
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 4410-99-5 ; PHENYLETHYL MERCAPTAN
Synonyms
  • phenethyl mercaptan
  • beta- phenethyl mercaptan
  • 2-phenethyl thiol
  • 2-phenyl ethane thiol
  • 2-phenyl ethane-1-thiol
  • phenyl ethyl mercaptan
  • 2-phenyl ethyl mercaptan
  • beta- phenyl ethyl mercaptan
  • 2-phenyl ethyl thiol
  • 2-phenyl-ethanethiol
  • 2-phenylethane-1-thiol
  • 2-phenylethanethiol
  • phenylethyl mercaptan
  • 2-phenylethyl mercaptan
  • 2-phenylethanethiol
  • Benzeneethanethiol
  • Ethanethiol, 2-phenyl-
  • 2-Phenyl-1-ethanethiol
  • 2-Phenylethyl mercaptan
  • β-Phenylethyl mercaptan
  • Phenethylthiol
  • 2-Phenethylmercaptan
  • NSC 2616
  • 1-Phenyl-2-mercaptoethane
  • 2-Phenylethylthiol

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
HMDB (The Human Metabolome Database):HMDB32637
FooDB:FDB010585
Export Tariff Code:2930.90.9190
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:Phenethyl mercaptan

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 138.2326965332
Specific gravity @ 25 °C
Pounds per Gallon 8.546 to 8.629
Refractive Index 1.56 to 1.615 @ 20 °C
Boiling Point 217 to 218°C @ 760 mm Hg
Vapor Pressure 0.238 mmHg @ 25 °C
Flash Point TCC Value 90.56 °C TCC
logP (o/w) 2.9 est
Solubility
alcohol Yes
heptane Yes
triacetin Yes
water, 245.2 mg/L @ 25 °C (est) Yes

Organoleptic Properties

Odor Type: Rubbery
rubbery, sulfurous
General comment At 0.10 % in propylene glycol. rubber sulfurous

Occurrences

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
None - None found.
S 02 - Keep out of the reach of children.
S 23 - Do not breath vapour.
S 24/25 - Avoid contact with skin and eyes.
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:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavoring agents
Recommendation for 2-phenethyl mercaptan usage levels up to:
not for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU): ND (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: 18
Click here to view publication 18
average usual ppmaverage maximum ppm
baked goods: 0.050000.10000
beverages(nonalcoholic): 0.001000.01000
beverages(alcoholic): 0.005000.05000
breakfast cereal: 0.010000.05000
cheese: --
chewing gum: 0.050000.10000
condiments / relishes: 0.001000.01000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: 0.005000.05000
hard candy: 0.010000.05000
imitation dairy: --
instant coffee / tea: 0.001000.01000
jams / jellies: --
meat products: 0.010000.05000
milk products: 0.005000.05000
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: 0.010000.05000
soft candy: --
soups: 0.001000.01000
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 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
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :78126
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
2-phenylethanethiol
Chemidplus:0004410995