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acetyl acetaldehyde dimethyl acetal
3-ketobutyraldehyde dimethylacetal

Sponsors

Name:4,4-dimethoxybutan-2-one
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
FLAVIS Number:06.038 (Old)
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: 3-OXOBUTANAL, DIMETHYL ACETAL
 
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 mm/Hg @ 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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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).
 
Cosmetic Information:
None found
 
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, Kosher
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)
 
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
 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
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
 
References:
 4,4-dimethoxybutan-2-one
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:5436-21-5
Pubchem (cid):228548
Pubchem (sid):135263457
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2009
(IUPAC):Atomic Weights of the Elements 2009 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Everything Added to Food in the United States (EAFUS):View
HMDB (The Human Metabolome Database):HMDB33851
FooDB:FDB012031
Export Tariff Code:2914.50.5000
ChemSpider:View
FAO:3-Oxobutanal dimethyl acetal
 
Potential Blenders and core components note
For Odor
chocolate
2,5-
dimethyl pyrazine
FL/FR
fruity
cyclohexyl acetate
FL/FR
green
tiglaldehyde
FL/FR
musty
2-
acetyl pyrrole
FL/FR
3-
acetyl-2,5-dimethyl furan
FL/FR
hazelnut pyrazine
FL/FR
menthofuran
FL/FR
nutty
2-
acetyl-5-methyl furan
FL/FR
4,5-
dimethyl-2-ethyl-3-thiazoline
FL/FR
2-
ethyl pyrazine
FL/FR
filbert pyrazine
FL/FR
5-
methyl quinoxaline
FL/FR
nutty quinoxaline
FL/FR
2,3,5,6-
tetramethyl pyrazine
FL/FR
2,3,5-
trimethyl pyrazine
FL/FR
vinyl sulfurol
FL/FR
For Flavor
No flavor group found for these
acetaldehyde 1,3-octane diol acetal
FL
(E)-
aconitic acid
FL
cyclohexyl methyl pyrazine
FL
2,5-
diethyl thiazole
FL
fruity
fruity
tiglaldehyde
FL/FR
musty
2,5-
dimethyl pyrazine
FL/FR
hazelnut pyrazine
FL/FR
menthofuran
FL/FR
2,3,5-
trimethyl pyrazine
FL/FR
nutty
2-
acetyl pyrrole
FL/FR
3-
acetyl-2,5-dimethyl furan
FL/FR
2-
acetyl-5-methyl furan
FL/FR
aconitic acid
FL
4,5-
dimethyl-2-ethyl-3-thiazoline
FL/FR
2-
ethyl pyrazine
FL/FR
filbert pyrazine
FL/FR
5-
methyl quinoxaline
FL/FR
nutty quinoxaline
FL/FR
nutty thiazole
FL
2,3,5,6-
tetramethyl pyrazine
FL/FR
vinyl sulfurol
FL/FR
solvent
cyclohexyl acetate
FL/FR
 
Potential Uses:
FLalmond
FRalmond
FLapple
 apple crabapple
FLapple green apple
FLapple red apple
FLapricot
 arrack
FLbanana
 banana quana banana
FRberry jam
FLberry mixed berry
FLblackberry
FLblueberry
 blueberry whortleberry red whortleberry
FRboronia
 boxwoodberry
FLboysenberry
 bramble arctic bramble blackberry
FLbrandy apricot brandy
FRbriar wood
FLbubble gum
FLcherry
FLcherry black cherry
FLcherry maraschino cherry
FLcherry wild cherry
 cider
 cloudberry bakeapple
FLcoconut
 coconut tropical coconut
 currant
FLcurrant black currant
FLcurrant red currant
FLdate
FRdavana oil replacer
FLdurian
FLelder berry
FLfig
 fruit
 fruit dried fruit
 fruit jam
FRfruit juicy fruit
FLfruit punch
 fruit tropical fruit
FLgooseberry
FLgrape
FLgrape concord grape
FLgrape white grape
FLguava
FLhazelnut
 hibiscus
FLhoneydew
FLhuckleberry
FL/FRimmortelle
FRiris blossom
FLjackfruit
 jam
FLkiwi
FLloganberry
FLlychee
FLmango
FL/FRmarigold
FLmelon
 melon watermelon muskmelon cantaloupe
FLmulberry
FRmyrtle oil replacer
FLnut
FL/FRorange bitter orange peel
FRosmanthus
FLpapaya
FRpassion blossom
FRpassion fruit
FLpeach
FLpeanut
FLpeanut butter
FLpear
FLpear bartlett pear
 pear emperor pear
FLpina colada
FLpineapple
FLplum
FLplum greengage plum
 plum jam
 plum mirabelle plum
FLpomegranate
FLprune
FLquince
FLraisin
FLraspberry
FLraspberry black raspberry
 raspberry green raspberry
 raspberry jam
FLraspberry red raspberry
 ripe
 rose wild rose
FL/FRrue
FRstephanotis
FLstrawberry
 strawberry jam
FRtangerine
FLtutti frutti
FLwalnut
FLwatermelon
 
Occurrence (nature, food, other):note
 not found in nature
 
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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Notes:
Flavouring ingredient
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