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ethyl 3-oxohexanoate
General Material Information
| Preferred name | ethyl 3-oxohexanoate |
| Trivial Name | Ethyl 3-oxohexanoate |
| Short Description | hexanoic acid, 3-oxo-, ethyl ester |
| Formula | C8 H14 O3 |
| CAS Number | 3249-68-1 |
| FEMA Number | 3683 |
| Flavis Number | 9.542 |
| ECHA Number | 221-835-9 |
| FDA UNII | 8Q1AHG710E |
| Nikkaji Number | J100.919B |
| Beilstein Number | 0507689 |
| MDL | MFCD00009401 |
| NMR Predictor | External link |
| JECFA Food Flavoring | 602 ethyl 3-oxohexanoate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 3249-68-1 ; ETHYL 3-OXOHEXANOATE |
| Synonyms |
|
US / EU / FDA / JECFA / FEMA / Scholar / Patents
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| 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 |
| CHEBI: | View |
| KEGG (GenomeNet): | C02975 |
| HMDB (The Human Metabolome Database): | HMDB31307 |
| FooDB: | FDB003363 |
| Export Tariff Code: | 2918.30.9000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| FAO: | Ethyl 3-oxohexanoate |
Suppliers
| BOC Sciences | EMD Millipore |
| Inoue Perfumery | Penta International |
| Santa Cruz Biotechnology | Sigma-Aldrich |
| Synerzine | TCI AMERICA |
| Penta International Corporation |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 158.19717407227 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 8.105 to 8.155 |
| Refractive Index | 1.417 to 1.427 @ 20 °C |
| Vapor Pressure | 0.243 mmHg @ 25 °C |
| Flash Point TCC Value | 78.33 °C TCC |
| logP (o/w) | 1.386 est |
| Solubility | |
| alcohol | Yes |
| fats | Yes |
| water, slightly | Yes |
| water, 1.508e+004 mg/L @ 25 °C (est) | Yes |
Organoleptic Properties
| Odor Type: Green | |
| sweet, green, sweaty, fruity, berry | |
| General comment | At 100.00 %. sweet green sweaty fruity berry |
| Mosciano, Gerard P&F 15, No. 1, 19, (1990) | Sweet, green, sweaty with fruity notes |
| Flavor Type: Fruity | |
| fruity, pineapple, green, sweet, licorice, vanilla | |
| Mosciano, Gerard P&F 15, No. 1, 19, (1990) | At 50.00 ppm. Fruity, pineapple, green with sweet licorice and vanilla notes |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Flavoring purposes | Apple green apple , Cake , Fruit punch , Orange , Pineapple |
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. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 > 300 mg/kg United States Patent Document. Vol. #5217973 oral-mouse LD50 8000 mg/kg (Pellmont, 1973a) | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in use information
| Category: | |||
| flavoring agents | |||
| Recommendation for ethyl 3-oxohexanoate usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.024 (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: 13 | |||
| Click here to view publication 13 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 5.00000 | |
| beverages(nonalcoholic): | - | 1.50000 | |
| beverages(alcoholic): | - | 3.00000 | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | 3.00000 | |
| egg products: | - | - | |
| fats / oils: | - | 2.50000 | |
| fish products: | - | - | |
| frozen dairy: | - | - | |
| fruit ices: | - | 2.50000 | |
| gelatins / puddings: | - | 3.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 7.50000 | |
| 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 |
| 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 |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :238498 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:3 |
| ethyl 3-oxohexanoate |
| Chemidplus:0003249681 |
| RTECS:MO8420500 for cas# 3249-68-1 |