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4-methyl 4-mercaptopentan-2-one 1% solution
General Material Information
| Preferred name | 4-methyl 4-mercaptopentan-2-one 1% solution |
| Trivial Name | 4-Mercapto-4-methyl-2-pentanone |
| Short Description | 4-mercapto-4-methyl-2-pentanone 1% in pg |
| Formula | C6 H12 O S |
| CAS Number | 19872-52-7 |
| FEMA Number | 3997 |
| Flavis Number | 12.169 |
| ECHA Number | 243-386-8 |
| FDA UNII | 9524RG5ZQL |
| Nikkaji Number | J104.455I |
| MDL | MFCD00085208 |
| COE Number | 11500 |
| xLogP3-AA | 0.80 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 1293 4-mercapto-4-methyl-2-pentanone 1% in pg |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 19872-52-7 ; 4-MERCAPTO-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 |
Literature & References
| 4-methyl-4-sulfanylpentan-2-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 19872-52-7 |
| Pubchem (cid): | 88290 |
| Pubchem (sid): | 135046704 |
| Flavornet: | 19872-52-7 |
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 |
| CHEBI: | View |
| HMDB (The Human Metabolome Database): | HMDB31519 |
| FooDB: | FDB008119 |
| YMDB (Yeast Metabolome Database): | YMDB01415 |
| Export Tariff Code: | 2930.90.9999 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 132.22584533691 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 8.587 to 8.629 |
| Refractive Index | 1.431 to 1.437 @ 20 °C |
| Vapor Pressure | 0.843 mmHg @ 25 °C |
| Flash Point TCC Value | 63.7 °C TCC |
| logP (o/w) | 1.432 est |
| Solubility | |
| alcohol | Yes |
| water | Yes |
| water, 1.097e+004 mg/L @ 25 °C (est) | Yes |
Organoleptic Properties
| Odor Type: Sulfurous | |
| sulfurous, meaty, catty, currant bud black currant bud, green, fruity | |
| General comment | At 0.10 % in propylene glycol. sulfurous meaty catty black currant |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Citrus, Currant black currant, Wine |
| Flavoring purposes | Fruit tropical fruit |
Safety Information
Safety information
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 11 - Highly 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: | |
| 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 4-methyl 4-mercaptopentan-2-one 1% solution usage levels up to: | |||
| 0.0500 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 3.70 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 0.02 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 2.9 (μg/person/day) | ||
| Threshold of Concern: | 90 (μg/person/day) | ||
| Structure Class: | III | ||
| 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: 20 | |||
| Click here to view publication 20 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | 5.00000 | 10.00000 | |
| beverages(nonalcoholic): | 0.10000 | 1.00000 | |
| beverages(alcoholic): | 0.50000 | 5.00000 | |
| breakfast cereal: | 0.10000 | 0.50000 | |
| cheese: | - | - | |
| chewing gum: | 10.00000 | 30.00000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | 0.50000 | 5.00000 | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | 2.00000 | 20.00000 | |
| fruit ices: | 1.00000 | 10.00000 | |
| gelatins / puddings: | 0.50000 | 5.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | 5.00000 | 25.00000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | 0.20000 | 2.00000 | |
| jams / jellies: | 1.00000 | 5.00000 | |
| meat products: | - | - | |
| milk products: | 0.10000 | 1.00000 | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | 1.00000 | 5.00000 | |
| soups: | - | - | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
| Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i). | |||
| Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm. | |||
| average usage mg/kg | maximum usage mg/kg | ||
| Dairy products, excluding products of category 02.0 (01.0): | 0.00200 | 0.01700 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | - | - | |
| Edible ices, including sherbet and sorbet (03.0): | 0.00300 | 0.03400 | |
| Processed fruit (04.1): | - | - | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | 0.00300 | 0.01700 | |
| Confectionery (05.0): | 0.01700 | 0.08500 | |
| Chewing gum (05.3): | 0.03400 | 0.10000 | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 0.00030 | 0.00200 | |
| Bakery wares (07.0): | 0.01700 | 0.03400 | |
| Meat and meat products, including poultry and game (08.0): | 0.00030 | 0.00200 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | - | - | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | - | - | |
| Foodstuffs intended for particular nutritional uses (13.0): | - | - | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 0.00030 | 0.00300 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 0.00200 | 0.01700 | |
| Ready-to-eat savouries (15.0): | - | - | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | - | - | |
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 74 (FGE.74)[1]: Consideration of Simple Aliphatic Sulphides and Thiols evaluated by JECFA (61st meeting) Structurally related to Aliphatic and Alicyclic Mono-, Di-, Tri-, and Polysulphides with or without Additional Oxygenated Functional Groups from Chemical Group 20 evaluated by EFSA in FGE.08 (2008) View page or View pdf |
| Flavouring Group Evaluation 91 (FGE.91): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev1 (2009) View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 74, Revision 1 (FGE.74Rev1): Consideration of Simple Aliphatic Sulphides and Thiols evaluated by the JECFA (53rd and 61st meeting) Structurally related to Aliphatic and Alicyclic Mono-, Di-, Tri-, and Polysulphides with or without Additional Oxygenated Functional Groups from Chemical Group 20 evaluated by EFSA in FGE.08Rev1 (2009) View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 74, Revision 2 (FGE.74Rev2): Consideration of Simple Aliphatic Sulphides and Thiols evaluated by the JECFA (53rd and 61st meeting) Structurally related to Aliphatic and Alicyclic Mono-, Di-, Tri-, and Polysulphides with or without Additional Oxygenated Functional Groups from Chemical Group 20 evaluated by EFSA in FGE.08Rev3 (2011) View page or View pdf |
| Statement on List of Representative Substances for Testing. The current Statement lays down a list of substances in sub-groups with representative substances for which additional data are required prior to their evaluation through the Procedure (Regulation (EC) No 1565/2000). View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 91, Revision 2 (FGE.91Rev2): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by the JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev5 (2012) View page or View pdf |
| EFSA Panel on Food Contact Materials, Enzymes, Flavourings and Processing Aids (CEF) View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 74, Revision 4 (FGE.74Rev4): Consideration of aliphatic sulphides and thiols evaluated by JECFA (53rd and 61st meeting) structurally related to aliphatic and alicyclic mono-, di-, tri- and polysulphides with or without additional oxygenated functional groups from chemical group 20 evaluated by EFSA in FGE.08Rev5 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 91, Revision 3 (FGE.91Rev3): consideration of aliphatic, aromatic and a,ß-unsaturated sulfides and thiols evaluated by JECFA (53rd, 61st, 68th and 76th meetings), structurally related to substances in FGE.08Rev5 View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):19872-52-7 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :88290 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 1170 |
| WGK Germany:3 |
| 4-methyl-4-sulfanylpentan-2-one |
| Chemidplus:0019872527 |