| Preferred name | 3-mercapto-2-pentanone |
| Trivial Name | 3-sulfanylpentan-2-one |
| Short Description | 3-mercaptopentan-2-one |
| Formula | C5 H10 O S |
| CAS Number | 67633-97-0 |
| CAS Number | 67633-97-0 (R) |
| CAS Number | 67633-97-0 (S) |
| FEMA Number | 3300 |
| Flavis Number | 12.031 |
| ECHA Number | 266-799-5 |
| FDA UNII | QI84S5GN0K |
| Nikkaji Number | J333.236E |
| MDL | MFCD02093290 |
| COE Number | 2327 |
| xLogP3-AA | 1.20 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 560 3-mercapto-2-pentanone |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 67633-97-0 ; 3-MERCAPTO-2-PENTANONE |
| 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-sulfanylpentan-2-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 67633-97-0 |
| Pubchem (cid): | 62237 |
| Pubchem (sid): | 135020549 |
| Flavornet: | 67633-97-0 |
| (3R)-3-sulfanylpentan-2-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 67633-97-0 |
| Pubchem (cid): | 7364121 |
| Pubchem (sid): | 44306850 |
| (3S)-3-sulfanylpentan-2-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 67633-97-0 |
| Pubchem (cid): | 7364119 |
| Pubchem (sid): | 44306848 |
| (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): | HMDB34896 |
| FooDB: | FDB013472 |
| Export Tariff Code: | 2930.90.9999 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| FAO: | 3-Mercapto-2-pentanone |
| Material listed in food chemical codex | No |
| Molecular weight | 118.19889831543 |
| Boiling Point | 160 to 165°C @ 760 mm Hg |
| Vapor Pressure | 2.743 mmHg @ 25 °C |
| Vapor Density | 4.1 |
| Flash Point TCC Value | 50 °C TCC |
| logP (o/w) | 1.383 est |
| Solubility | |
| alcohol | Yes |
| water, 3.026e+004 mg/L @ 25 °C (est) | Yes |
| water | No |
| Odor Type: Sulfurous | |
| sulfurous, metallic, roasted, onion, horseradish, potato, alliaceous, catty, nutty, hazelnut, savory, meaty roasted meaty, fruit tropical fruit, grapefruit | |
| General comment | At 0.10 % in propylene glycol. sulfurous metallic roasted onion horseradish potato |
| Mosciano, Gerard P&F 26, No. 5, 68, (2001) | At 0.10 % in triacetin. Intense sulfurous, alliaceous and catty. It has nutty hazelnut note with savory roasted meaty nuances. It has faint nuances of tropical fruits and grapefruit |
| Flavor Type: Alliaceous | |
| alliaceous, sulfurous, onion, savory, meaty roasted meaty | |
| Mosciano, Gerard P&F 26, No. 5, 68, (2001) | At 0.02 - 0.20 ppm. Intense alliaceous, sulfurous, onion with full bodied savory notes of roasted meat |
| Used in liver, meat & savoury flavors. | Bloody |
| Used in bakery, cereals, meat and dairy products, soups and sauces at 0.2ppm. Council of Europe limits: Foods: (0.3 ppm); Beverages (0.3 ppm). | Meaty |
| (data available) |
| Applications | |
| Flavoring purposes | Apricot , Bakery , Cereal , Dairy , Egg , Fruit tropical fruit , Grapefruit , Hazelnut , Liver , Meat , Nut , Peach , Potato , Soup , Tomato |
| 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: | |
| gavage-mouse LD50 [sex: M,F] M:540.00 F:455 mg/kg (Shellenberger, 1971b) | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
| Category: | |||
| flavoring agents | |||
| Recommendation for 3-mercapto-2-pentanone usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | ND (μg/capita/day) | ||
| NOEL (No Observed Effect Level): | 1.9 (mg/kg bw per 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 |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):67633-97-0 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :62237 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 1224 |
| WGK Germany:3 |
| 3-sulfanylpentan-2-one |
| Chemidplus:0067633970 |
| (3R)-3-sulfanylpentan-2-one |
| (3S)-3-sulfanylpentan-2-one |