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acetyl acetaldehyde dimethyl acetal
General Material Information
| Preferred name | acetyl acetaldehyde dimethyl acetal |
| Trivial Name | 4,4-Dimethoxy-2-butanone |
| Short Description | 3-ketobutyraldehyde dimethylacetal |
| Formula | C6 H12 O3 |
| CAS Number | 5436-21-5 |
| FEMA Number | 3381 |
| Flavis Number | 6.038 |
| ECHA Number | 226-605-1 |
| FDA UNII | 0IZ188B2ZA |
| Nikkaji Number | J150.136D |
| Beilstein Number | 1702372 |
| MDL | MFCD00008789 |
| COE Number | 10029 |
| xLogP3-AA | -0.30 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 593 3-oxobutanal dimethyl acetal |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 5436-21-5 ; 3-OXOBUTANAL, DIMETHYL ACETAL |
| 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 |
| HMDB (The Human Metabolome Database): | HMDB33851 |
| FooDB: | FDB012031 |
| Export Tariff Code: | 2914.50.5000 |
| ChemSpider: | View |
| FAO: | 3-Oxobutanal dimethyl acetal |
Suppliers
| BOC Sciences | EMD Millipore |
| Matrix Scientific | Parchem |
| Penta International | Santa Cruz Biotechnology |
| Sigma-Aldrich: Aldrich | Synerzine |
| TCI AMERICA | Penta International Corporation |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 132.15924072266 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 8.263 to 8.304 |
| Refractive Index | 1.414 to 1.424 @ 20 °C |
| Boiling Point | 70 to 73°C @ 20 mm Hg |
| Vapor Pressure | 1.351 mmHg @ 25 °C |
| Flash Point TCC Value | 57.22 °C TCC |
| logP (o/w) | -0.067 est |
| Solubility | |
| alcohol | Yes |
| water, slightly | Yes |
| water, 4.747e+005 mg/L @ 25 °C (est) | Yes |
| water | No |
| Stability | |
| alkalis | Unspecified |
Organoleptic Properties
| Odor Type: Ethereal | |
| ethereal, musty, nutty, alcoholic, bitter | |
| General comment | At 0.10 % in dipropylene glycol. ethereal musty nutty alcoholic bitter |
Potential Uses
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 10 - Flammable. R 36/38 - Irritating to skin and eyes. S 02 - Keep out of the reach of children. 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: | |
| gavage-rat LD50 [sex: M] 6200 mg/kg (EPA, 1971) oral-rat LD50 6200 mg/kg BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) National Technical Information Service. Vol. OTS0534674 | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in use information
| Category: | |||
| flavoring agents | |||
| Recommendation for acetyl acetaldehyde dimethyl acetal usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.012 (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: 6 | |||
| Click here to view publication 6 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 160.00000 | |
| beverages(nonalcoholic): | - | - | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | 500.00000 | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 80.00000 | |
| fruit ices: | - | 80.00000 | |
| gelatins / puddings: | - | 80.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | 2000.00000 | |
| hard candy: | - | 80.00000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | 80.00000 | |
| meat products: | - | 2000.00000 | |
| milk products: | - | - | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | 2000.00000 | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | - | - | |
| soups: | - | 2000.00000 | |
| 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): |
| Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to: Flavouring Group Evaluation 14 (FGE.14): Phenethyl alcohol, aldehyde, esters, and related phenylacetic acid esters from chemical group 15 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) View page or View pdf |
| 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 Substance Registry Services (TSCA):5436-21-5 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :228548 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 1989 |
| WGK Germany:2 |
| 4,4-dimethoxybutan-2-one |
| Chemidplus:0005436215 |