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ethyl acetoacetate
General Material Information
| Preferred name | ethyl acetoacetate |
| Trivial Name | Ethyl acetoacetate |
| Short Description | acetoacetic ester |
| Formula | C6 H10 O3 |
| CAS Number | 141-97-9 |
| FEMA Number | 2415 |
| ECHA Number | 205-516-1 |
| FDA UNII | IZP61H3TB1 |
| Nikkaji Number | J4.493H |
| Beilstein Number | 0385838 |
| MDL | MFCD00009199 |
| COE Number | 240 |
| Bio Activity Summary | External link |
| NMR Predictor | External link |
| JECFA Food Flavoring | 595 ethyl acetoacetate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 141-97-9 ; ETHYL ACETOACETATE |
| 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 |
| FDA Indirect Additives used in Food Contact Substances: | View |
| CHEBI: | View |
| CHEMBL: | View |
| KEGG (GenomeNet): | C03500 |
| HMDB (The Human Metabolome Database): | HMDB31218 |
| FooDB: | FDB003241 |
| Export Tariff Code: | 2918.30.9000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
| FAO: | Ethyl acetoacetate |
| Formulations/Preparations: grades: technical; 98%. | |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | Yes |
| Molecular weight | 130.14329528809 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 8.504 to 8.546 |
| Refractive Index | 1.418 to 1.421 @ 20 °C |
| Melting Point | -45.4 to -44°C @ 760 mm Hg |
| Boiling Point | 180 to 181°C @ 760 mm Hg |
| Boiling Point | 100 to 101°C @ 50 mm Hg |
| Acid Value | 5 max KOH/g |
| Vapor Pressure | 0.89 mmHg @ 25 °C |
| Vapor Density | 4.48 |
| Flash Point TCC Value | 84.44 °C TCC |
| logP (o/w) | 0.25 |
| Shelf life | 24 months (or longer if stored properly.) |
| Storage notes | Store in cool, dry place in tightly sealed containers, protected from heat and light. |
| Solubility | |
| alcohol | Yes |
| isopropyl myristate | Yes |
| most organic solvents | Yes |
| water, 110000 mg/L @ 17C (exp) | Yes |
| paraffin oil | No |
| water | No |
Organoleptic Properties
| Odor Type: Fruity | |
| fresh, fruity, green, apple, fatty, sweet, estery, tutti frutti, berry | |
| Odor strength | medium |
| Substantivity | 4 hour(s) at 100.00 % |
| Luebke, William tgsc, (1994) | At 100.00 %. fresh fruity green apple fatty |
| Mosciano, Gerard P&F 21, No. 5, 49, (1996) | Sweet, estry, green, fatty, fruity, tutti-frutti and berry |
| Flavor Type: Estery | |
| estery, fatty, fruity, tutti frutti | |
| Mosciano, Gerard P&F 21, No. 5, 49, (1996) | At 300.00 ppm. Estry, fatty, fruity and tutti-frutti |
| Useful in: fruity citrus, fruity red, fruity yellow, fruity tropical, fruity others. | Sweet, fruity |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Agrumen aldehyde, Almond, Almond blossom, Apple, Apple blossom, Crabapple, Apple green apple, Apple red apple, Banana, Bubble gum, Cherry, Citrus, Coffee, Cologne, Crabapple blossom, Eglantine, Fig, Gardenia, Green, Herbal, Hibiscus, Lemon, Marigold, Melon, Myrtle oil replacer, Orange, Passion blossom, Passion fruit, Peach, Pear, Pear blossom, Pineapple, Pomegranate, Raspberry, Sherry, Spring rain, Stephanotis, Strawberry, Valerian, Wine |
| Flavoring purposes | Brandy apple brandy, Arrack, Brandy, Cherry maraschino cherry, Cherry wild cherry, Cloudberry bakeapple, Fruit tropical fruit, Marigold, Tea, Tropical, Valerian |
| Other purposes | Rose wild rose, Strawberry leaf, Topnotes |
| Cosmetic purposes | Perfuming agents |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 36/37/38 - Irritating to eyes, respiratory system, and skin. 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 - Wear suitable protective clothing. | |
| Hazards identification | |
| Classification of the substance or mixture | |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) | |
| Flammable liquids (Category 3), H226 Eye irritation (Category 2A), H319 Specific target organ toxicity - single exposure (Category 3), Respiratory system, H335 | |
| GHS Label elements, including precautionary statements | |
| Pictogram |   |
| Signal word | Warning |
| Hazard statement(s) | |
| H226 - Flammable liquid and vapour H319 - Causes serious eye irritation H335 - May cause respiratory irritation | |
| Precautionary statement(s) | |
| P210 - Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P233 - Keep container tightly closed. P240 - Ground/bond container and receiving equipment. P241 - Use explosion-proof electrical/ventilating/lighting/…/equipment. P242 - Use only non-sparking tools. P243 - Take precautionary measures against static discharge. P261 - Avoid breathing dust/fume/gas/mist/vapours/spray. P264 - Wash skin thouroughly after handling. P271 - Use only outdoors or in a well-ventilated area. P280 - Wear protective gloves/protective clothing/eye protection/face protection. P303 + P361 + P353 - IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower. P304 + P340 - IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. P305 + P351 + P338 - IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P312 - Call a POISON CENTER or doctor/physician if you feel unwell. P337 + P313 - IF eye irritation persists: Get medical advice/attention. P370 + P378 - In case of fire: Use appropriate media for extinction. P403 + P233 - Store in a well-ventilated place. Keep container tightly closed. P403 + P235 - Store in a well-ventilated place. Keep cool. P501 - Dispose of contents/container in accordance with local/regional/national/international regulations. | |
| Human Experience: | |
| 8 % solution: non-sensitising. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 3980 mg/kg (Smyth et al., 1949) oral-mouse LD50 5105 mg/kg Journal of Pharmaceutical Sciences. Vol. 60, Pg. 1810, 1971. oral-rat LD50 3980 mg/kg Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 60, 1949. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 > 5000 mg/kg Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 60, 1949. skin-rabbit LD > 20 mL/kg Union Carbide Data Sheet. Vol. 3/12/1969 | |
| 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 ethyl acetoacetate usage levels up to: | |||
| 15.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 1200.00 (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: 3 | |||
| Click here to view publication 3 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 120.00000 | |
| beverages(nonalcoholic): | - | 17.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | 530.00000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 24.00000 | |
| fruit ices: | - | 24.00000 | |
| gelatins / puddings: | - | 93.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 110.00000 | |
| 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) on a request from the Commission related to - Flavouring Group Evaluation 10: Aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones from chemical groups 9, 13 and 30 - (Commission Regulation (EC) No 1565/2000 of 18 July 2000) View page or View pdf |
| Flavouring Group Evaluation 10, Revision 1 (FGE10 Rev1)[1] - Aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones from chemical groups 9, 13 and 30 - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food (AFC) View page or View pdf |
| Flavouring Group Evaluation 64 (FGE.64): Consideration of aliphatic acyclic diols, triols, and related substances evaluated by JECFA (57th meeting) structurally related to aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones from chemical groups 9, 13 and 30 evaluated by EFSA in FGE.10Rev1 (EFSA, 2008ab) View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 92 (FGE.92): Consideration of aliphatic acyclic diols, triols, and related substances evaluated by JECFA (68th meeting) structurally related to aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones evaluated by EFSA in FGE.10Rev1 (2009) View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 10, Revision 2 (FGE.10Rev2): Aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones from chemical groups 9, 13 and 30 View page or View pdf |
| EPI System: View |
| NIOSH International Chemical Safety Cards:search |
| Chemical Carcinogenesis Research Information System:Search |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):141-97-9 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :8868 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:1 |
| ethyl 3-oxobutanoate |
| Chemidplus:0000141979 |
| EPA/NOAA CAMEO:hazardous materials |
| RTECS:141-97-9 |