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1-(methyl thio)-2-butanone
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 |
|
US / EU / FDA / JECFA / FEMA / Scholar / Patents
| Google Scholar | Start search |
| Google Books | Start search |
| Google Patents | Start search |
| Perfumer & Flavorists | Start search |
| EU Patents | Start search |
| PubMeb | Start search |
| NCBI | Start search |
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 |
Suppliers
| BOC Sciences | DeLong Chemicals America |
| Parchem | Penta International |
| R C Treatt & Co Ltd | United International |
| Penta International Corporation | Qingdao Free Trade Zone United International Co Ltd |
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
| (data available) |
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 ppm | average 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 |