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cassis pentanone
General Material Information
| Preferred name | cassis pentanone |
| Trivial Name | 4-(Methylthio)-4-methyl-2-pentanone |
| Short Description | 4-(methylthio)-4-methyl-2-pentanone |
| Formula | C7 H14 O S |
| CAS Number | 23550-40-5 |
| FEMA Number | 3376 |
| Flavis Number | 12.058 |
| ECHA Number | 245-727-6 |
| FDA UNII | G69HK72Q3Y |
| Nikkaji Number | J228.994F |
| MDL | MFCD00049253 |
| COE Number | 11551 |
| xLogP3-AA | 1.10 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 500 4-(methylthio)-4-methyl-2-pentanone |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 23550-40-5 ; 4-(METHYLTHIO)-4-METHYL-2-PENTANONE |
| 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 |
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): | HMDB31564 |
| FooDB: | FDB016735 |
| Export Tariff Code: | 2930.90.9999 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| FAO: | 4-(Methylthio)-4-methyl-2-pentanone |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 146.25277709961 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | |
| Boiling Point | 201 to 202°C @ 760 mm Hg |
| Vapor Pressure | 0.293 mmHg @ 25 °C |
| Vapor Density | 5 |
| Flash Point TCC Value | 72.22 °C TCC |
| logP (o/w) | 1.403 est |
| Solubility | |
| alcohol | Yes |
| water, 7241 mg/L @ 25 °C (est) | Yes |
Organoleptic Properties
| Odor Type: Sulfurous | |
| sulfurous, green, metallic, musty, rooty, fruity, tropical, currant bud black currant bud, fermented | |
| General comment | At 0.10 % in dipropylene glycol. sulfury green metallic musty rooty fruity tropical black currant |
| Mosciano, Gerard P&F 20, No. 5, 49, (1995) | SuIfureous, green, metallic, musty and rooty with fermented, fruity and tropical nuances |
| Flavor Type: Green | |
| green, sulfurous, metallic, horseradish, cabbage, vegetable, herbal | |
| Mosciano, Gerard P&F 20, No. 5, 49, (1995) | At 25.00 ppm. Green, sulfureous, metallic, horseradish, cabbage, vegetative and herbal nuances |
| Used in bakery and soft confection at 2ppm, and frozen dairy, meat products, desserts and beverages at 1ppm. | Horseradish |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Berry , Coffee , Currant black currant , Melon , Peach , Pineapple |
| Flavoring purposes | Bakery , Beverage , Dairy , Meat , Mustard , Tropical |
| Other purposes | Confection |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 36/38 - Irritating to skin and eyes. S 02 - Keep out of the reach of children. 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: | |
| Not determined | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in use information
| Category: | |||
| flavor and fragrance agents | |||
| RIFM Fragrance Material Safety Assessment: Search | |||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| Recommendation for cassis pentanone usage levels up to: | |||
| 0.1000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.024 (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: 6 | |||
| Click here to view publication 6 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 2.00000 | |
| beverages(nonalcoholic): | - | 1.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 1.00000 | |
| fruit ices: | - | 1.00000 | |
| gelatins / puddings: | - | 1.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | 1.00000 | |
| hard candy: | - | 2.00000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | - | 1.00000 | |
| 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):23550-40-5 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :4682590 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:3 |
| 4-methyl-4-methylsulfanylpentan-2-one |
| Chemidplus:0023550405 |