acetyl acetaldehyde dimethyl acetal
3-ketobutyraldehyde dimethylacetal
 
Notes:
Flavouring ingredient
  • BOC Sciences
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      Product(s):
      5436-21-5 4,4-Dimethoxy-2-butanone
       
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      Product(s):
      11-50000 3-KETOBUTYRALDEHYDE DIMETHYL ACETAL
       
  • Synerzine
    • Synerzine, Inc.
      Innovation. Customization. Aroma Ingredients.
      Synerzine is a leading supplier of flavor and fragrance ingredients.
      Synerzine expresses what we have grown to embody as an organization - the synergy and connection between raw ingredients, science, technology, and the final product. Our experienced team is passionate about bringing our customers high-quality innovative ingredients that they can trust.
      Building upon our 44 year history, the Synerzine team provides customers around the globe with convenient access to over 1200 high-quality aroma ingredients. We actively engage with customers to add a wide array of new products and services on a regular basis. Our aim is to delight every customer with our exceptional services, large product selection, customization and the highest quality and safety standards. We provide our customers with true value designed to help them bring their products to market faster.
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      Product(s):
      W01800 3-ketoButyraldehyde dimethyl acetal
       
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      Product(s):
      D1157 1,1-Dimethoxy-3-butanone >90.0%(GC)
       
Synonyms   Articles   Notes   Search
CAS Number: 5436-21-5Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg: 226-605-1
FDA UNII: 0IZ188B2ZA
Nikkaji Web: J150.136D
Beilstein Number: 1702372
MDL: MFCD00008789
CoE Number: 10029
XlogP3-AA: -0.30 (est)
Molecular Weight: 132.15924000
Formula: C6 H12 O3
NMR Predictor: Predict (works with chrome or firefox)
Category: flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar: Search
Google Books: Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist: Search
Google Patents: Search
US Patents: Search
EU Patents: Search
Pubchem Patents: Search
JECFA Food Flavoring: 593  3-oxobutanal dimethyl acetal
DG SANTE Food Flavourings: 06.038  4,4-dimethoxybutan-2-one
FEMA Number: 3381 3-ketobutyraldehyde dimethylacetal
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):5436-21-5 ; 3-OXOBUTANAL, DIMETHYL ACETAL
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Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 99.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 0.99300 to 0.99800 @  25.00 °C.
Pounds per Gallon - (est).: 8.263 to  8.304
Refractive Index: 1.41400 to 1.42400 @  20.00 °C.
Melting Point: -83.00 °C. @ 760.00 mm Hg
Boiling Point: 178.00 °C. @ 760.00 mm Hg
Boiling Point: 70.00 to  73.00 °C. @ 20.00 mm Hg
Vapor Pressure: 1.351000 mmHg @ 25.00 °C. (est)
Flash Point: 135.00 °F. TCC ( 57.22 °C. )
logP (o/w): -0.067 (est)
Soluble in:
 alcohol
 water, slightly
 water, 4.747e+005 mg/L @ 25 °C (est)
Insoluble in:
 water
Stability:
 alkalis
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acetaldehyde dimethyl acetal
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Organoleptic Properties:
 
Odor Type: ethereal
 
Odor Strength: high ,
recommend smelling in a 0.10 % solution or less
 
 ethereal  musty  nutty  alcoholic  bitter  
Odor Description:
at 0.10 % in dipropylene glycol. 
ethereal musty nutty alcoholic bitter
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
BOC Sciences
For experimental / research use only.
4,4-Dimethoxy-2-butanone
EMD Millipore
For experimental / research use only.
Acetoacetaldehyde-1,1-dimethyl acetal
Matrix Scientific
For experimental / research use only.
4,4-Dimethoxybutan-2-one, 90%
Parchem
acetyl acetaldehyde dimethyl acetal
Penta International
3-KETOBUTYRALDEHYDE DIMETHYL ACETAL
Santa Cruz Biotechnology
For experimental / research use only.
4,4-Dimethoxy-2-butanone
Sigma-Aldrich: Aldrich
For experimental / research use only.
4 4-Dimethoxy-2-butanone technical grade, ≥90%
Synerzine
3-ketoButyraldehyde dimethyl acetal
TCI AMERICA
For experimental / research use only.
1,1-Dimethoxy-3-butanone >90.0%(GC)
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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
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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: --
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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
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
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References:
 4,4-dimethoxybutan-2-one
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 5436-21-5
Pubchem (cid): 228548
Pubchem (sid): 135263457
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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
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Potential Blenders and core components note
 
For Odor
chocolate
chocolate
2,5-dimethyl pyrazineFL/FR
fruity
 cyclohexyl acetateFL/FR
 tiglaldehydeFL/FR
musty
2-acetyl pyrroleFL/FR
3-acetyl-2,5-dimethyl furanFL/FR
 hazelnut pyrazineFL/FR
 menthofuranFL/FR
nutty
2-acetyl-5-methyl furanFL/FR
4,5-dimethyl-2-ethyl-3-thiazolineFL/FR
2-ethyl pyrazineFL/FR
 filbert pyrazineFL/FR
5-methyl quinoxalineFL/FR
 nutty quinoxalineFL/FR
2,3,5,6-tetramethyl pyrazineFL/FR
2,3,5-trimethyl pyrazineFL/FR
 vinyl sulfurolFL/FR
 
For Flavor
 
No flavor group found for these
 acetaldehyde 1,3-octane diol acetalFL
(E)-aconitic acidFL
 cyclohexyl methyl pyrazineFL
2,5-diethyl thiazoleFL
fruity
 tiglaldehydeFL/FR
musty
2,5-dimethyl pyrazineFL/FR
 hazelnut pyrazineFL/FR
 menthofuranFL/FR
2,3,5-trimethyl pyrazineFL/FR
nutty
2-acetyl pyrroleFL/FR
3-acetyl-2,5-dimethyl furanFL/FR
2-acetyl-5-methyl furanFL/FR
 aconitic acidFL
4,5-dimethyl-2-ethyl-3-thiazolineFL/FR
2-ethyl pyrazineFL/FR
 filbert pyrazineFL/FR
5-methyl quinoxalineFL/FR
 nutty quinoxalineFL/FR
 nutty thiazoleFL
2,3,5,6-tetramethyl pyrazineFL/FR
 vinyl sulfurolFL/FR
solvent
 cyclohexyl acetateFL/FR
 
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Potential Uses:
 almondFL
 almondFR
 appleFL
 crabappleFR
 apple green appleFL
 apple red appleFL
 apricotFL
 arrackFL
 bananaFL
 berry jamFR
 berry mixed berryFL
 blackberryFL
 blueberryFL
 boroniaFR
 boxwood berryFR
 boysenberryFL
 bramble arctic bramble blackberryFR
 brandy apricot brandyFL
 briar woodFR
 bubble gumFL
 cherryFL
 cherry black cherryFL
 cherry maraschino cherryFL
 cherry wild cherryFL
 cloudberry bakeappleFL
 coconutFL
 coconut tropical coconutFR
 currantFR
 currant black currantFL
 currant red currantFL
 dateFL
 davana oil replacerFR
 durianFL
 elder berryFL
 figFL
 fruitFR
 fruit dried fruit 
 fruit jam 
 fruit juicy fruitFR
 fruit punchFL
 fruit tropical fruitFL
 gooseberryFL
 grapeFL
 grape concord grapeFL
 grape white grapeFL
 guavaFL
 hazelnutFL
 hibiscusFR
 honeydewFL
 huckleberryFL
 immortelleFL/FR
 iris blossomFR
 jackfruitFL
 jam 
 kiwiFL
 loganberryFL
 lycheeFL
 mangoFL
 marigoldFL/FR
 melonFL
 melonFR
 mulberryFL
 myrtle oil replacerFR
 nutFL
 orange bitter orange peelFL/FR
 osmanthusFR
 papayaFL
 passion blossomFR
 passion fruitFR
 peachFL
 peanutFL
 peanut butterFL
 pearFL
 pear bartlett pearFL
 pear emperor pearFL
 pina coladaFL
 pineappleFL
 plumFL
 plum greengage plumFL
 plum jam 
 plum mirabelle plum 
 pomegranateFL
 pruneFL
 quinceFL
 raisinFL
 raspberryFL
 raspberry black raspberryFL
 raspberry green raspberry 
 raspberry jam 
 raspberry red raspberryFL
 ripe 
 rose wild rose 
 rueFL/FR
 stephanotisFR
 strawberryFL
 strawberry jam 
 tangerineFR
 tutti fruttiFL
 walnutFL
 watermelonFL
Synonyms   Articles   Notes   Search   Top
Occurrence (nature, food, other): note
 not found in nature
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Synonyms:
 AADMA
 acetoacetaldehyde dimethyl acetal
 acetoacetaldehyde, 1- (dimethyl acetal)
 acetoacetaldehyde, 1-(dimethyl acetal)
 acetylacetaldehyddimethylacetal
 acetylacetaldehyde dimethyl acetal
 acetylacetaldehyde dimethylacetal
 acetylacetaldehydedimethylacetal
 acetylaldehyde dimethylacetal
3-oxobutanal dimethyl acetal
2-butanone, 4,4-dimethoxy-
3-ketobutyraldehyde dimethyl acetal
3-oxobutyraldehyde dimethyl acetal
beta-oxobutyraldehyde dimethyl acetal
3-ketobutyraldehyde dimethylacetal
3-oxobutyraldehyde dimethylacetal
3-ketobutyraldehyde 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
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