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S-methyl benzothioate

Chemical Structure

General Material Information

Preferred name S-methyl benzothioate
Trivial Name S-Methyl thiobenzoate
Short Description S-methyl benzenecarbothioate
Formula C8 H8 O S
CAS Number 5925-68-8
FEMA Number 3857
Flavis Number 12.15
ECHA Number 227-656-2
FDA UNII TV2YT5FVUQ
Nikkaji Number J100.053E
COE Number 11505
xLogP3-AA 2.30 (est)
NMR Predictor External link
JECFA Food Flavoring 504 S-methyl benzothioate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 5925-68-8 ; S-METHYL BENZOTHIOATE
Synonyms
  • benzenecarbothioic acid, S-methyl ester
  • benzoic acid, thio-, S-methyl ester
  • methane thiol benzoate
  • methanethiolbenzoate
  • S- methyl benzenecarbothioate
  • (S)- methyl thiobenzoate
  • S- methyl thiobenzoate
  • methylthio benzoate
  • S-methyl benzenecarbothioate
  • Methanethiol, benzoate
  • Thiobenzoic acid S-methyl ester
  • S-Methyl thiobenzoate
  • (Methylsulfanyl)(phenyl)methanone

US / EU / FDA / JECFA / FEMA / Scholar / Patents

Google Scholar Start search
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Perfumer & Flavorists Start search
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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):HMDB29694
FooDB:FDB000883
ChemSpider:View
FAO:S-Methyl benzothioate

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 152.2159576416
Specific gravity @ 25 °C
Pounds per Gallon 6.798 to 7.048
Refractive Index 1.574 to 1.58 @ 20 °C
Boiling Point 121 to 122°C @ 22 mm Hg
Vapor Pressure 0.137 mmHg @ 25 °C
Flash Point TCC Value 82.78 °C TCC
logP (o/w) 3.194 est
Solubility
alcohol Yes
oils Yes
water, 999.6 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Sulfurous
sulfurous, cabbage, garlic, potato, vegetable
General comment At 0.10 % in propylene glycol. sulfurous cabbage garlic potato vegetable

Safety Information

Safety information

Preferred SDS: View
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 S-methyl benzothioate 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: 0.100005.00000
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: 100.000001000.00000
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
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :80024
National Institute of Allergy and Infectious Diseases:Data
S-methyl benzenecarbothioate
Chemidplus:0005925688