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acetyl acetaldehyde dimethyl acetal

Chemical Structure

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
  • AADMA
  • acetoacetaldehyde dimethyl acetal
  • acetoacetaldehyde, 1-(dimethyl acetal)
  • acetoacetaldehyde, 1-(dimethyl acetal)
  • acetylacetaldehyddimethylacetal
  • acetylacetaldehyde dimethyl acetal
  • acetylacetaldehyde dimethylacetal
  • acetylacetaldehydedimethylacetal
  • acetylaldehyde dimethylacetal
  • 3-oxo butanal dimethyl acetal
  • 2-butanone, 4,4-dimethoxy-
  • 3-keto butyraldehyde dimethyl acetal
  • 3-oxo butyraldehyde dimethyl acetal
  • beta-oxo butyraldehyde dimethyl acetal
  • 3-keto butyraldehyde dimethylacetal
  • 3-oxo butyraldehyde dimethylacetal
  • 3-keto butyraldehyde DMA
  • 4,4-dimethoxy-2-butanone
  • 4 4-dimethoxy-2-butanone tech. grade
  • 1,1-dimethoxy-3-butanone
  • 4,4-dimethoxy-butan-2-one
  • 4,4-dimethoxybutan-2-one
  • 4,4-dimethoxybutanone
  • 4,4-dimethoxyl butan-2-one
  • formyl acetone dimethyl acetal
  • 2-Butanone, 4,4-dimethoxy-
  • 4,4-Dimethoxy-2-butanone
  • 1,1-Dimethoxy-3-butanone
  • 3-Oxobutyraldehyde dimethyl acetal
  • β-Oxobutyraldehyde dimethyl acetal
  • Formylacetone dimethyl acetal
  • 3-Oxobutyraldehyde 1-(dimethyl acetal)
  • NSC 21538
  • NSC 59721
  • 4,4-Dimethoxybutane-2-one

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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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

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

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 ppmaverage 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