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3,4-hexane dione
General Material Information
| Preferred name | 3,4-hexane dione |
| Trivial Name | 3,4-Hexanedione |
| Short Description | 3,4-hexanedione |
| Formula | C6 H10 O2 |
| CAS Number | 4437-51-8 |
| FEMA Number | 3168 |
| Flavis Number | 7.077 |
| ECHA Number | 224-651-7 |
| FDA UNII | 4M4NPR5VGD |
| Nikkaji Number | J26.128I |
| Beilstein Number | 1700837 |
| MDL | MFCD00010237 |
| COE Number | 2255 |
| xLogP3-AA | 0.50 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 413 3,4-hexanedione |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 4437-51-8 ; 3,4-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
| hexane-3,4-dione | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 4437-51-8 |
| Pubchem (cid): | 62539 |
| Pubchem (sid): | 135020467 |
| Pherobase: | View |
| 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): | HMDB31492 |
| FooDB: | FDB008071 |
| Export Tariff Code: | 2914.19.0000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 114.14409637451 |
| Specific gravity | @ 20 °C |
| Pounds per Gallon | 7.839 to 7.906 |
| Refractive Index | 1.399 to 1.412 @ 20 °C |
| Boiling Point | 123 to 125°C @ 760 mm Hg |
| Vapor Pressure | 9.907 mmHg @ 25 °C |
| Vapor Density | 3.9 |
| Flash Point TCC Value | 31.11 °C TCC |
| logP (o/w) | -0.321 est |
| Solubility | |
| alcohol | Yes |
| water, slightly | Yes |
| water, 2.113e+005 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Buttery | |
| buttery, almond toasted almond, nutty, caramellic | |
| General comment | At 1.00 % in dipropylene glycol. buttery toasted almond nutty caramellic |
| Flavor Type: Buttery | |
| caramellic, nutty, buttery | |
| General comment | Caramel nutty buttery |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Almond , Butter , Butterscotch , Coffee |
| Flavoring purposes | Caramel , Nut |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 10 - 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: | |
| oral-rat LD50 > 5000 mg/kg | |
| Dermal Toxicity: | |
| skin-rabbit LD50 > 5000 mg/kg | |
| 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 3,4-hexane dione usage levels up to: | |||
| 1.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 21.00 (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: 4 | |||
| Click here to view publication 4 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | - | |
| beverages(nonalcoholic): | - | 10.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 10.00000 | |
| fruit ices: | - | 10.00000 | |
| gelatins / puddings: | - | 10.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 10.00000 | |
| 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 |
| Safety and efficacy of secondary aliphatic saturated or unsaturated alcohols, ketones, ketals and esters with a second secondary or tertiary oxygenated functional group belonging to chemical group 10 when used as flavourings for all animal species View page or View pdf |
| EPI System: View |
| Chemical Carcinogenesis Research Information System:Search |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):4437-51-8 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :62539 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 1224 |
| WGK Germany:1 |
| hexane-3,4-dione |
| Chemidplus:0004437518 |