acetaldehyde dimethyl acetal
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IUPAC name :1,1-dimethoxyethane
InChI :InChI=1/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3
InChIKey :SPEUIVXLLWOEMJ-UHFFFAOYAV
SMILES :CC(OC)OC
cas number :534-15-6
(EINECS) number :208-589-8
beilstein number :1697039
fema number :3426
coe number :510
jecfa number :940
fl. number :06.015
molar refractivity :24.02 ± 0.3 cm3
parachor :228.0 ± 4.0 cm3
index of refraction :1.364 ± 0.02
surface tension :20.1 ± 3.0 dyne/cm
density :0.837 ± 0.06 g/cm3
polarizability :9.52 ± 0.5 10-24cm3
XlogP : 0.40
XlogP3-AA : 0.50
molecular weight : 90.1210000 (IUPAC)
formula :C4 H10 O2
NMR Predictor :Predict
 
 
export tariff code :2911.00.5000
fda reg :unspecified

Suppliers :
Nanjing :acetaldehyde dimethyl acetal
Penta :acetaldehyde dimethyl acetal
Pfaltz & Bauer :Acetaldehyde dimethyl acetal
98%
Sigma-Aldrich-SAFC :1,1-Dimethoxyethane
≥97%
TCI AMERICA :Dimethyl Acetal
>98.0%(GC)

organoleptics :
odor type :ethereal
odor strength :high ,
recommend smelling in a 1.00 % solution or less
odor description :¹
at 1.00 % in propylene glycol.  
sharp sweet alcohol ether green new mown hay
odor sample from :Nickstadt Moeller, Inc.
substantivity :< 1 hour(s) at 100.00 %

properties :
appearence :colorless clear liquid
assay : 96.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.85000 to 0.86000 @ 25.00 °C.
pounds per gallon - calc. : 7.073 to 7.156
refractive index :1.36500 to 1.36700 @ 20.00 °C.
melting point :-113.20 °C. @ 760.00 mm Hg
boiling point : 64.00 to 65.00 °C. @ 760.00 mm Hg
vapor pressure :171.00000 mm/Hg @ 25.00 °C.
vapor density :3.1 ( Air = 1 )
flash point : 1.00  °F.  TCC  ( -17.22 °C. )
logP (o/w) : 0.22

safety :
most important hazard(s) :F - Highly flammable.
  R 12 - Extremely flammable.
S 02 - Keep out of the reach of children.
S 09 - Keep container in a well-ventilated place.
S 16 - Keep away from sources of ignition - No Smoking.
S 33 - Take precautionary measures against static discharge.
Oral Toxicity(LD50) :
  Oral-Rabbit    4507.00  mg/kg
Proceedings of the Society for Experimental Biology and Medicine. Vol. 29, Pg. 730, 1932.

Oral-Rat    6500.00  mg/kg
Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 60, 1949.

Dermal Toxicity(LD50) :
  Skin-Rabbit  20000.00  mg/kg
Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 60, 1949.

Inhalation Toxicity(LC50) :
  Inhalation-Rat  3000.00  ppm/4H
  Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 60, 1949.

 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :61.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :11.00 (μg/capita/day)
Structure Class :I
 
recommendation for acetaldehyde dimethyl acetal usage levels up to :
  6.0000 ppm in the flavor.

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
NLM Hazardous Substances Data Bank :search
Toxicology Citations :Search
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 2377
 
WGK Germany :2
 
 
 
 1,1-dimethoxyethane
(EINECS) number :208-589-8
RTECS :AB2825000 for 534-15-6
chemidplus :000534156
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :534-15-6

references :
 1,1-dimethoxyethane
fl. number :06.015
jecfa number :940
NIST Chemistry WebBook :2473418569
pubchem :154099

other :
reference : Luebke, William tgsc, (1985)¹
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 acetaldehyde methyl acetal
1,1-dimethoxyethane
 dimethyl acetal
 dimethyl aldehyde
 ethylidene dimethyl ether
3-methyl-2,4-dioxapentane

soluble in :
 alcohol
 water, 1000000 mg/L @ 25C

stability :
 alkalis

(odor and/or flavor) blends with :
 acetal
 acetaldehyde 1,3-octane diol acetal
 acetaldehyde diisoamyl acetal
6-acetoxydihydrotheaspirane
 allyl amyl glycolate
 allyl butyrate
 allyl hexanoate
 allyl phenyl acetate
isoamyl benzoate
isoamyl butyrate
 amyl formate
isoamyl formate
isoamyl isovalerate
isoamyl octanoate
isoamyl pyruvate
 berry pentadienoate
isobutyl butyrate
 butyl formate
 butyl isobutyrate
isobutyl propionate
 cherry pentenoate
(-)-cubenol
beta-cyclocitral
 cyclohexanone diethyl acetal
2-cyclopentyl cyclopentanone
alpha-decalactone
 decyl propionate
 diethyl malonate
 dimethyl benzyl carbinyl propionate
 dimethyl succinate
2,4-dimethyl thiazole
(E,E)-2,4-dodecadien-1-ol
 ethyl (E)-2-octenoate
 ethyl (E)-crotonate
 ethyl 2-cyclohexyl propionate
 ethyl 2-methyl-2-pentenoate
 ethyl 2-octenoate
 ethyl 3-acetoxyhexanoate
 ethyl 3,5,5-trimethyl hexanoate
 ethyl acetate
 ethyl acetoacetate
2-ethyl butyraldehyde
 ethyl cyclopentenolone
 ethyl formate
 ethyl heptanoate
 ethyl hydrocinnamate
 ethyl nonanoate
 ethyl propionate
 ethyl pyruvate
 fruity carboxylate
 furfuryl propionate
 geranyl formate
 geranyl methyl tiglate
 heptanal cyclic ethylene acetal
2-heptanol
 heptyl acetate
 heptyl butyrate
 hexanol
3-hexanone
2-hexen-1-al
(E)-2-hexen-1-al diethyl acetal
2-hexen-1-al diethyl acetal
2-hexen-1-ol
(E)-3-hexen-1-yl acetate
(E)-2-hexen-1-yl formate
(E)-2-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl isobutyrate
(E)-2-hexen-1-yl phenyl acetate
1-hexen-3-ol
1-hexen-3-yl acetate
 hexyl (E)-2-hexenoate
 hexyl 2-butenoate
 hexyl acetate
 hexyl octanoate
 linalyl propionate
 melon valerate
 methyl (E)-2-hexenoate
 methyl (E)-3-nonenoate
 methyl (E)-3-nonenoate
 methyl 2-undecynoate
2-methyl butyl 2-methyl butyrate
 methyl heptanoate
alpha-isomethyl ionone (90% min.)
 methyl propionate
 methyl R-3-acetoxyhexanoate
 methyl tiglate
2-methyl valeraldehyde
(E)-2-methyl-2-octen-1-al
2-methyl-2-octen-1-al
3-methyl-3-pentanol
 nerolidyl isobutyrate
(E,E)-3,5-octadien-2-one
 octen-1-yl cyclopentanone
 octyl 2-methyl butyrate
 octyl butyrate
2-pentyl furan
 phenethyl isobutyrate
 phenoxyethyl isobutyrate
2-phenyl propyl butyrate
ketoisophorone
 pineapple pentenoate
 prenol
 prenyl ethyl ether
 prenyl formate
 prenyl hexanoate
isopropyl 2-methyl butyrate
 propyl formate
 propylene acetal
 pyruvaldehyde
 rhubarb undecane
 tea acetate
 tetrahydrofurfuryl acetate
 tetrahydrofurfuryl butyrate
 tetrahydrolinalool
 tetrahydromyrcenol
(E)-tiglic aldehyde
 timber dioxolane
 tropical indene
 tropical thiazole
 violet dienyne

(odor and/or flavor) used in :
 blackberry
 coffee
 foliage
 hops houblon
 raspberry
 strawberry
 tea

natural occurrence in :
blackberry
coffee
hop
raspberry
rum
strawberry
tea



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