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acetyl isovaleryl
General Material Information
| Preferred name | acetyl isovaleryl |
| Trivial Name | 5-methyl-2,3-hexanedione |
| Formula | C7 H12 O2 |
| CAS Number | 13706-86-0 |
| FEMA Number | 3190 |
| Flavis Number | 7.093 |
| ECHA Number | 237-241-8 |
| FDA UNII | ZI95KZ32L4 |
| Nikkaji Number | J64.762D |
| Beilstein Number | 1745751 |
| MDL | MFCD00059352 |
| COE Number | 11148 |
| xLogP3-AA | 0.90 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 414 5-methyl-2,3-hexanedione |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 13706-86-0 ; 5-METHYL-2,3-HEXANEDIONE |
| 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
| 5-methylhexane-2,3-dione | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 13706-86-0 |
| Pubchem (cid): | 26204 |
| Pubchem (sid): | 134991016 |
| 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 |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | HMDB31593 |
| FooDB: | FDB008223 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 128.1710357666 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.539 to 7.622 |
| Refractive Index | 1.406 to 1.416 @ 20 °C |
| Vapor Pressure | 6.866 mmHg @ 25 °C |
| Flash Point TCC Value | 41.67 °C TCC |
| logP (o/w) | 0.06 |
| Solubility | |
| alcohol | Yes |
| water, slightly | Yes |
| propylene glycol | Yes |
| glycerine | Yes |
| water, 8.252e+004 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Fruity | |
| sweet, sharp, fruity, creamy, brown, buttery | |
| General comment | At 1.00 % in propylene glycol. sweet sharp fruity creamy brown butter |
| Mosciano, Gerard P&F 16, No. 6, 43, (1991) | Sweet, sharp, fruity, creamy with a brown buttery nuance |
| Flavor Type: Fruity | |
| fruity, creamy, pineapple | |
| Mosciano, Gerard P&F 16, No. 6, 43, (1991) | At 50.00 ppm. Fruity, creamy with a pineapple nuance |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Flavoring purposes | Banana , Cheese , Coffee , Cream , Pineapple , Rum |
| Cosmetic purposes | Not used anymore |
Safety Information
Safety information
| Preferred SDS: View | |
| 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. | |
| Human Experience: | |
| 0.1 % solution: no irritation or sensitization. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 > 5000 mg/kg Food and Chemical Toxicology. Vol. 20, Pg. 637, 1982. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 > 5000 mg/kg Food and Chemical Toxicology. Vol. 20, Pg. 637, 1982. | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in use information
| Category: | |||
| flavoring agents | |||
| IFRA Critical Effect: | |||
| Dermal sensitization | |||
| View the IFRA Standard | |||
| Recommendation for acetyl isovaleryl usage levels up to: | |||
| PROHIBITED: Should not be used as a fragrance ingredient. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 1.10 (μg/capita/day) | ||
| 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): | - | 20.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | - | |
| fruit ices: | - | - | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 20.00000 | |
| 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: | - | - | |
| 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): |
| Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to Flavouring Group Evaluation 11 (FGE.11): Aliphatic dialcohols, diketones, and hydroxyketones from chemical group 10 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) View page or View pdf |
| Flavouring Group Evaluation 11, Revision 1 (FGE.11Rev1) - Aliphatic dialcohols, diketones, and hydroxyketones from chemical group 10 - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):13706-86-0 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :26204 |
| National Institute of Allergy and Infectious Diseases:Data |
| SCCNFP:opinion |
| WISER:UN 1224 |
| WGK Germany:2 |
| 5-methylhexane-2,3-dione |
| Chemidplus:0013706860 |
| RTECS:MO3200000 for cas# 13706-86-0 |