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1-(methyl thio)-2-butanone

Chemical Structure

General Material Information

Preferred name 1-(methyl thio)-2-butanone
Trivial Name Methylthiomethyl ethyl ketone
Short Description 1-(methylthio)-2-butanone
Formula C5 H10 O S
CAS Number 13678-58-5
FEMA Number 3207
Flavis Number 12.041
ECHA Number 237-169-7
FDA UNII KPY19W300G
Nikkaji Number J277.983H
COE Number 11543
xLogP3-AA 1.10 (est)
NMR Predictor External link
JECFA Food Flavoring 496 1-(methylthio)-2-butanone
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 13678-58-5 ; 1-(METHYLTHIO)-2-BUTANONE
Synonyms
  • 2-butanone, 1-(methylthio)-
  • 1-methyl thio-2-butanone
  • 1-( methyl thio) butan-2-one
  • 1-methyl thiobutan-2-one
  • 1-( methylsulfanyl)butan-2-one
  • 1-methylsulfanylbutan-2-one
  • 1-methylthio-2-butanone
  • 1-( methylthio)-2-butanone
  • 1-( methylthio)butan-2-one
  • 2-thia-4-hexanone
  • 1-methylsulfanylbutan-2-one
  • 2-Butanone, 1-(methylthio)-
  • 1-(Methylthio)-2-butanone
  • 1-Methylthio-2-butanone
  • Methylthiomethyl ethyl ketone
  • 1-(Methylsulfanyl)butan-2-one
  • 1-Methylsulfanyl-butan-2-one

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

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Literature & References

1-methylsulfanylbutan-2-one
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:13678-58-5
Pubchem (cid):61656
Pubchem (sid):135017468
Publications by US Patents
3,952,024 - Furfurylthioacetone
Certain 2,5-dimethyl-3-thiopyrazines

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):HMDB37193
FooDB:FDB016195
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:1-(Methylthio)-2-butanone

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 118.19889831543
Boiling Point 52 to 53°C @ 8 mm Hg
Vapor Pressure 2.316 mmHg @ 25 °C
Flash Point TCC Value 50 °C TCC
logP (o/w) 0.959 est
Solubility
alcohol Yes
water, 5.194e+004 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Mushroom
mushroom, garlic, oily, fishy, fresh, radish, mustard, horseradish, wasabi, alliaceous, onion, savory, metallic, vegetable
General comment At 0.10 % in propylene glycol. mushroom garlic oily fishy
Mosciano, Gerard, (2009) At 0.10 %. fresh radish, mustard, horseradish and wasabi like with alliaceous onion and savory metallic and vegetative nuances.
Flavor Type: Sulfurous
green, sweet, fatty, earthy, mushroom, sulfurous, cabbage, radish, horseradish, toasted, onion, dairy
General comment Green, sweet, fatty, earthy mushroom
Mosciano, Gerard, (2009) At 1.00 ppm. sulfurous, cabbage and radish, horseradish, toasted onion and dairy like nuances

Occurrences

Potential Uses

Applications
Flavoring purposes Cheese blue cheese, Coffee, Fish, Mushroom, Tomato

Safety Information

Safety information

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 1-(methyl thio)-2-butanone usage levels up to:
not for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.0037 (μg/capita/day)
Structure Class: I
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: 4
Click here to view publication 4
average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: -1.00000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: -1.00000
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: -1.00000
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 Substance Registry Services (TSCA):13678-58-5
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :61656
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
1-methylsulfanylbutan-2-one
Chemidplus:0013678585