| Preferred name | 3-mercapto-2-butanone |
| Trivial Name | 3-sulfanylbutan-2-one |
| Short Description | 3-methyl thio) butanone |
| Formula | C4 H8 O S |
| CAS Number | 40789-98-8 |
| CAS Number | 40789-98-8 (R) |
| CAS Number | 40789-98-8 (S) |
| FEMA Number | 3298 |
| Flavis Number | 12.047 |
| ECHA Number | 255-082-2 |
| FDA UNII | 99G79565PJ |
| Nikkaji Number | J294.762E |
| Beilstein Number | 1737689 |
| MDL | MFCD00085206 |
| COE Number | 11497 |
| xLogP3-AA | 0.70 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 558 3-mercapto-2-butanone |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 40789-98-8 ; 3-MERCAPTO-2-BUTANONE |
| Synonyms |
|
| 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 |
| 3-sulfanylbutan-2-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 40789-98-8 |
| Pubchem (cid): | 38679 |
| Pubchem (sid): | 135000841 |
| Flavornet: | 40789-98-8 |
| (3R)-3-sulfanylbutan-2-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 40789-98-8 |
| Pubchem (cid): | 7364133 |
| Pubchem (sid): | 44306862 |
| (3S)-3-sulfanylbutan-2-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 40789-98-8 |
| Pubchem (cid): | 7364130 |
| Pubchem (sid): | 44306859 |
| (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): | HMDB31982 |
| FooDB: | FDB021545 |
| Export Tariff Code: | 2930.90.9190 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| FAO: | 3-Mercapto-2-butanone |
| Material listed in food chemical codex | No |
| Molecular weight | 104.17195892334 |
| Boiling Point | 46 to 70°C @ 15 mm Hg |
| Vapor Pressure | 6.247 mmHg @ 25 °C |
| Flash Point TCC Value | 47.22 °C TCC |
| logP (o/w) | 0.874 est |
| Solubility | |
| alcohol | Yes |
| propylene glycol | Yes |
| water, slightly | Yes |
| water, 8.862e+004 mg/L @ 25 °C (est) | Yes |
| water | No |
| Odor Type: Sulfurous | |
| sulfurous, onion, roasted, gassy, meaty, beefy, fried, coffee, chocolate | |
| Odor strength | high , recommend smelling in a 0.10 % solution or less |
| Substantivity | 133 hour(s) at 10.00 % in triacetin |
| Luebke, William tgsc, (2007) | At 0.10 % in propylene glycol. sulfurous onion roasted gassy meaty |
| Mosciano, Gerard P&F 26, No. 5, 68, (2001) | At 0.10 % in triacetin. Meaty, roasted beef, sulfurous, fried onion, with nuances of coffee and chocolate |
| Flavor Type: Meaty | |
| roasted, meaty, sulfurous, alliaceous, cabbage, coffee, fatty, meaty roasted meaty | |
| Mosciano, Gerard P&F 26, No. 5, 68, (2001) | At 0.30 - 1.00 ppm. Roasted meat, sulfurous and alliaceous with nuances of cabbage, coffee and pot roast with fatty drippings |
| MERCAPTOBUTANONE is key for boiled meat tonalities. In very low dosages, it brings a nice creamy and dairy character to flavors. | Very powerful eggy roasted meaty and dairy notes |
| (data available) |
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 10 - Flammable. R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 02 - Keep out of the reach of children. S 16 - Keep away from sources of ignition - No Smoking. 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 36/37/39 - Wear suitable clothing, gloves and eye/face protection. | |
| 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: | |
| intraperitoneal-mouse LD50 500 mg/kg European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 21, Pg. 461, 1986. | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
| Category: | |||
| flavoring agents | |||
| Recommendation for 3-mercapto-2-butanone usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 3.20 (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: 5 | |||
| Click here to view publication 5 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 0.20000 | |
| beverages(nonalcoholic): | - | 0.20000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | 0.20000 | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | - | |
| fruit ices: | - | - | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | 0.20000 | |
| hard candy: | - | 0.20000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | - | 0.20000 | |
| milk products: | - | 0.20000 | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | - | - | |
| soups: | - | 0.20000 | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
| 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 |
| Scientific Opinion on the safety and efficacy of aliphatic and aromatic mono- and di-thiols and mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups (chemical group 20) when used as flavourings for all animal species View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):40789-98-8 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :38679 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 1993 |
| WGK Germany:3 |
| 3-sulfanylbutan-2-one |
| Chemidplus:0040789988 |
| RTECS:EL9050000 for cas# 40789-98-8 |
| (3R)-3-sulfanylbutan-2-one |
| (3S)-3-sulfanylbutan-2-one |