acetyl acetaldehyde dimethyl acetal
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IUPAC name :4,4-dimethoxybutan-2-one
InChI :InChI=1/C6H12O3/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H3
InChIKey :PJCCSZUMZMCWSX-UHFFFAOYAO
SMILES :CC(=O)CC(OC)OC
cas number :5436-21-5
(EINECS) number :226-605-1
beilstein number :1702372
fema number :3381
coe number :10029
jecfa number :593
fl. number :06.038
molar refractivity :33.32 ± 0.3 cm3
parachor :312.6 ± 4.0 cm3
index of refraction :1.398 ± 0.02
surface tension :26.5 ± 3.0 dyne/cm
density :0.959 ± 0.06 g/cm3
polarizability :13.21 ± 0.5 10-24cm3
XlogP : -0.20
XlogP3-AA : -0.30
molecular weight : 132.1576800 (IUPAC)
formula :C6 H12 O3
NMR Predictor :Predict
 
 
export tariff code :2914.50.5000
fda reg :unspecified

Suppliers :
Nanjing :Acetylacetaldehyde dimethyl acetal
Penta :3-ketobutyraldehyde dimethyl acetal
Pfaltz & Bauer :4 4-Dimethoxy-2-Butanone
Tech. Grade
Sigma-Aldrich-Fluka :3-Oxobutyraldehyde dimethylacetal
TCI AMERICA :1,1-Dimethoxy-3-butanone
>90.0%(GC)

organoleptics :
odor type :ethereal
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description :
at 0.10 % in dipropylene glycol.  
ethereal musty nutty alcoholic bitter

properties :
appearence :colorless clear liquid
assay : 99.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.99300 to 0.99800 @ 25.00 °C.
pounds per gallon - calc. : 8.263 to 8.304
refractive index :1.41400 to 1.42400 @ 20.00 °C.
boiling point : 178.00 °C. @ 760.00 mm Hg
boiling point : 70.00 to 73.00 °C. @ 20.00 mm Hg
flash point : 135.00  °F.  TCC  ( 57.22 °C. )
logP (o/w) : 0.33

safety :
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.
Oral Toxicity(LD50) :
  Gavage-Rat   [sex: M]  6200.00  mg/kg
(EPA, 1971)

Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.012 (μg/capita/day)
 
recommendation for acetyl acetaldehyde dimethyl acetal usage levels up to :
 not for fragrance use.

safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 1989
 
WGK Germany :2
 
 
 
 4,4-dimethoxybutan-2-one
(EINECS) number :226-605-1
chemidplus :005436215
EPA Substance Registry Services :5436-21-5
dtp/nci :59721

references :
 4,4-dimethoxybutan-2-one
fl. number :06.038
jecfa number :593
NIST Chemistry WebBook :3523478256
pubchem :204056

other :
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 acetoacetaldehyde dimethyl acetal
3-oxobutanal dimethyl acetal
3-ketobutyraldehyde dimethyl acetal
3-oxobutyraldehyde dimethyl acetal
beta-oxobutyraldehyde dimethyl acetal
1,1-dimethoxy-3-butanone
4,4-dimethoxybutan-2-one
4,4-dimethoxybutanone
 formyl acetone dimethyl acetal

soluble in :
 alcohol
 water, slightly

insoluble in :
 water

stability :
 alkalis

(odor and/or flavor) blends with :
2-acetyl pyrrole
3-acetyl-2,5-dimethyl furan
 aconitic acid
 cyclohexyl methyl pyrazine
2,5-diethyl thiazole
2-ethyl pyrazine
 hazelnut pyrazine
 menthofuran
 nutty quinoxaline
2,3,5,6-tetramethyl pyrazine
(E)-tiglic aldehyde
2,3,5-trimethyl pyrazine
 vinyl sulfurol

(odor and/or flavor) used in :
 fruit
 nut

natural occurrence in :
not found in nature



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