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4-hexen-3-one
General Material Information
| Preferred name | 4-hexen-3-one |
| Trivial Name | 4-Hexen-3-one |
| Short Description | hex-4-en-3-one |
| Formula | C6 H10 O |
| CAS Number | 2497-21-4 |
| FEMA Number | 3352 |
| Flavis Number | 7.048 |
| ECHA Number | 219-681-2 |
| FDA UNII | Search |
| MDL | MFCD00010631 |
| COE Number | 718 |
| xLogP3-AA | 1.20 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 1125 4-hexen-3-one |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 2497-21-4 ; 4-HEXENE-3-ONE |
| 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 |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | HMDB35239 |
| FooDB: | FDB013898 |
| Export Tariff Code: | 2914.19.9090 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 98.144897460938 |
| Specific gravity | @ 20 °C |
| Pounds per Gallon | 7.123 to 7.173 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.114 to 7.164 |
| Refractive Index | 1.437 to 1.443 @ 20 °C |
| Refractive Index | 1.437 to 1.443 @ 20 °C |
| Boiling Point | 135 to 137°C @ 760 mm Hg |
| Vapor Pressure | 6.71 mmHg @ 25 °C |
| Flash Point TCC Value | 34.44 °C TCC |
| logP (o/w) | 1.16 est |
| Solubility | |
| alcohol | Yes |
| water, 8974 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Acidic | |
| pungent, ethereal, spicy, green, tropical, metallic, acidic | |
| General comment | At 1.00 % in propylene glycol. pungent ethereal spicy green tropical metallic |
| Mosciano, Gerard P&F 18, No. 3, 53, (1993) | Pungent, acrid, metallic and etherial |
| Flavor Type: Ethereal | |
| ethereal, whiskey, metallic, fruity, tropical | |
| Mosciano, Gerard P&F 18, No. 3, 53, (1993) | At 20.00 ppm. Etherial, whiskey-Iike and metallic, fruity with tropical nuances |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Flavoring purposes | Butterscotch , Cognac , Horseradish , Rum , Savory , Savory , Spice , Tropical , Whiskey |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xn - Harmful. | |
| R 10 - Flammable. R 22 - Harmful if swallowed. 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: | |
| oral-mouse LD50 780 mg/kg Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980. | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in use information
| Category: | |||
| flavoring agents | |||
| Recommendation for 4-hexen-3-one usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 13.00 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 1.00 (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: | - | 1.00000 | |
| beverages(nonalcoholic): | - | 1.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | 1.00000 | |
| cheese: | - | - | |
| chewing gum: | - | 1.00000 | |
| condiments / relishes: | - | 1.00000 | |
| 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: | - | 1.00000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | - | 1.00000 | |
| milk products: | - | 1.00000 | |
| 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): |
| Scientific Opinion on Flavouring Group Evaluation 204 (FGE.204): Consideration of genotoxicity data on representatives for 18 mono-unsaturated, aliphatic, a,ß-unsaturated ketones and precursors from chemical subgroup 1.2.1 of FGE.19 by EFSA View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 204 Revision 1 (FGE.204Rev1): consideration of genotoxicity data on representatives for 17 monounsaturated, aliphatic, a,ß-unsaturated ketones and precursors from chemical subgroup 1.2.1 of FGE.19 View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):2497-21-4 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :17244 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 1224 |
| WGK Germany:3 |
| hex-4-en-3-one |
| Chemidplus:0002497214 |
| RTECS:MP8659900 for cas# 2497-21-4 |