acetal
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IUPAC name :1,1-diethoxyethane
InChI :InChI=1/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3
InChIKey :DHKHKXVYLBGOIT-UHFFFAOYAL
SMILES :CCOC(C)OCC
cas number :105-57-7
(EINECS) number :203-310-6
eu annex :605-015-00-1
beilstein number :1098310
fema number :2002
coe number :35
jecfa number :941
fl. number :06.001
molar refractivity :33.29 ± 0.3 cm3
parachor :307.5 ± 4.0 cm3
index of refraction :1.389 ± 0.02
surface tension :22.8 ± 3.0 dyne/cm
density :0.840 ± 0.06 g/cm3
polarizability :13.19 ± 0.5 10-24cm3
XlogP : 1.30
XlogP3 : 0.80
molecular weight : 118.1741600 (IUPAC)
formula :C6 H14 O2
BioActivity Analysis :17389208
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :2911.00.5000
fda reg :172.515
Suppliers :
Advanced Biotech :acetal
98% min. natural
Odor:  Whisky, nutty
Advanced Biotech :ACETAL
NATURAL 30-35% IN ETOH
Odor:  Alcoholic, Whisky, nutty
Cargill :Acetal
30% in Ethanol, natural, Kosher
Odor:  Strong, fruity
Fleurchem :acetal
natural
Frutarom :ACETAL (1,1-DIETHOXYETHANE)
≥99.00%, NI, Kosher
Odor:  Earthy, Ethereal, Green, Nutty, Sweet
Suggested Uses: Alcoholic Beverages, Citrus Fruits, Dairy Products, Hard Fruits, Soft Fruits, Tropical Fruits
Givaudan :Acetaldehyde diethyl acetal
≥98%, NI, Kosher
Odor:  Fruity,Alcoholic,Green,Nutty,Whiskey
A high impact chemical used to top note fruit flavours and spirits.
Givaudan :Acetaldehyde diethyl acetal
≥98%, natural, Kosher
Odor:  Fruity,Alcoholic,Green,Nutty,Whiskey
A high impact chemical used to top note fruit flavours and spirits.
Inoue :ACETALDEHYDE DIETHYL ACETAL
Penta :acetal
natural
Penta :acetal
SAFC Global® :Acetal
≥98%, FG
Odor:  honey; green; floral; tart
SAFC Global® :Acetal
natural, Kosher
Odor:  honey; green; floral; tart
Vigon :Acetaldehyde Diethyl Acetal
Odor:  Fruity,Alcoholic,Green,Nutty,Whiskey
organoleptics :
odor type :ethereal
odor strength :high ,
recommend smelling in a 1.00 % solution or less
odor description:
at 1.00 % in propylene glycol.  		ether green nut earthy sweet vegetable
taste description:
nutty
substantivity :< 1 hour(s) at 100.00 %
properties :
appearence :colorless clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.82200 to 0.83100 @ 25.00 °C.
pounds per gallon - calc. : 6.840 to 6.915
refractive index :1.37800 to 1.38600 @ 20.00 °C.
melting point :-100.00 °C. @ 760.00 mm Hg
boiling point : 102.00 to 104.00 °C. @ 760.00 mm Hg
boiling point : 32.00 to 33.00 °C. @ 50.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor pressure :27.60000 mm/Hg @ 25.00 °C.
vapor density :4.1 ( Air = 1 )
flash point : -5.00  °F.  TCC  ( -20.56 °C. )
logP (o/w) : 0.84
shelf life : 12.00 month(s) or longer if stored properly.
storage :store in cool, dry place in tightly sealed containers, protected from heat and light.
safety :
most important hazard(s) :Xi - Irritant
  R 11 - Highly flammable.
R 36/38 - Irritating to skin and eyes.
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.
S 37/39 - Wear suitable gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Oral-Rat    4600.00  mg/kg
Medizin und Ernaehrung. Vol. 8, Pg. 244, 1967.

Intraperitoneal-Rat    900.00  mg/kg
"Industrial Hygiene and Toxicology," 2nd ed., Patty, F.A., ed., New York, John Wiley & Sons, Inc., 1958-63Vol.2,Pg.1963

Oral-Rabbit    3545.00  mg/kg
Proceedings of the Society for Experimental Biology and Medicine. Vol. 29, Pg. 730, 1932.

Oral-Mouse    3500.00  mg/kg
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 42(3), Pg. 12, 1977.

Intraperitoneal-Mouse    500.00  mg/kg
National Technical Information Service. Vol. AD277-689

Dermal Toxicity(LD50) : 
  Subcutaneous-Rat  640.00  mg/kg

Subcutaneous-Rabbit  1200.00  mg/kg

Subcutaneous-Mouse  560.00  mg/kg

Inhalation Toxicity(LC50) : 
  Inhalation-Rat  13300.00  ppm//4H
  
Inhalation-Mouse  23.00  gm/m3/4H
  
Inhalation-Mammal ?  20100.00  mg/m3
  
Inhalation-Human  134.00  ppm/30M
  
Inhalation-Hamster  17000.00  ppm/4H
  
 
safety in use :
Category :cosmetic and flavor agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :200.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :640.00 (μg/capita/day)
Structure Class :I
 
recommendation for acetal fragrance usage levels up to :
 not for fragrance use.
recommendation for acetal flavor usage levels up to :
  100.0000 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
NIOSH International Chemical Safety Cards :search
NLM Hazardous Substances Data Bank :search
National Toxicology Program :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 1088
 
WGK Germany :2
 
 
 
 
1,1-diethoxyethane
(EINECS) number :203-310-6
RTECS :105-57-7
chemidplus :000105577
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :105-57-7
dtp/nci :7624
references :
 
1,1-diethoxyethane
fl. number :06.001
jecfa number :941
NIST Chemistry WebBook :1332224925
pubchem :150856
Flavornet :105-57-7
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 acetal
 acetaldehyde diethyl acetal
 acetaldehyde ethyl acetal
1,1-diethoxyethane
 diethyl acetal
 ethylidine diethyl ether
soluble in :
 alcohol
 aliphatic alcohols
 ethyl ether
 water, 44000 mg/L @ 25C
insoluble in :
 water
potential blenders :    note
 acetaldehydeFL
 acetaldehyde 1,3-octane diol acetalFL
 acetaldehyde diisoamyl acetalFL/FR
 acetaldehyde dimethyl acetalFL/FR
 acetyl acetaldehyde dimethyl acetalFL
 allyl 2-ethyl butyrateFL
 allyl butyrateFL/FR
 allyl hexanoateFL/FR
 allyl phenyl acetateFL/FR
 amyl acetateFL/FR
isoamyl acetoacetateFL/FR
isoamyl alcoholFL
isoamyl benzoateFL/FR
isoamyl butyrateFL/FR
 amyl formateFL/FR
isoamyl formateFL/FR
 amyl heptanoateFL/FR
isoamyl isovalerateFL/FR
isoamyl octanoateFL/FR
isoamyl pyruvateFL/FR
 anisoleFL/FR
 benzyl methyl etherFL/FR
 berry pentadienoateFL/FR
isobutyl acetateFL/FR
isobutyl alcoholFL
isobutyl butyrateFL/FR
 butyl decanoateFL/FR
 butyl formateFL/FR
isobutyl formateFL/FR
 butyl isobutyrateFL/FR
 butyl methyl ketoneFL
 butyl octanoateFL/FR
isobutyl propionateFL/FR
 cherry pentenoateFL/FR
beta-cyclocitralFL/FR
 cyclohexanone diethyl acetalFL/FR
 cyclohexyl formateFL/FR
2-cyclopentyl cyclopentanoneFL/FR
alpha-decalactoneFR
 decyl propionateFL/FR
 diethyl malonateFL/FR
 diethyl sulfideFL
2,5-dimethyl furanFL
 dimethyl succinateFL/FR
 ethanolCS
 ethyl (E)-2-octenoateFL
 ethyl (E)-crotonateFL/FR
 ethyl 2-methyl-2-pentenoateFR
 ethyl 2-octenoateFL/FR
 ethyl 3-acetoxyhexanoateFL/FR
 ethyl acetateFL/FR
 ethyl acetoacetateFL/FR
2-ethyl butyl acetateFL/FR
2-ethyl butyraldehydeFL
 ethyl cyclopentenoloneFL/FR
 ethyl formateFL/FR
 ethyl heptanoateFL/FR
 ethyl hydrocinnamateFL/FR
 ethyl nonanoateFL/FR
 ethyl propionateFL/FR
 ethyl pyruvateFL/FR
 ethyl sorbateFL/FR
 furfuryl propionateFL
 fusel oilFL
 geranyl methyl tiglate 
2-heptanolFL/FR
4-heptanolFL
2-heptenoic acidFL
 heptyl acetateFL/FR
 hexanolFL/FR
3-hexanolFL/FR
3-hexanoneFL/FR
2-hexen-1-alFL
(E)-2-hexen-1-al diethyl acetalFL
2-hexen-1-al diethyl acetalFL
2-hexen-1-olFL/FR
(E)-3-hexen-1-yl acetateFL/FR
(E)-2-hexen-1-yl formateFL/FR
(E)-2-hexen-1-yl hexanoateFL/FR
(Z)-3-hexen-1-yl hexanoateFL/FR
(Z)-3-hexen-1-yl isobutyrateFL/FR
(E)-2-hexen-1-yl phenyl acetateFL/FR
1-hexen-3-olFL/FR
4-hexen-3-oneFL
1-hexen-3-yl acetate 
 hexyl (E)-2-hexenoateFL
 hexyl 2-butenoateFL/FR
 hexyl acetateFL/FR
 hexyl octanoateFL/FR
 linalyl propionateFL/FR
 melon valerateFL/FR
 methyl (E)-2-hexenoateFL
 methyl (E)-3-nonenoateFL/FR
 methyl (E)-3-nonenoateFL
 methyl 2-undecynoateFL
 methyl acetateFL
2-methyl allyl butyrateFL
2-methyl butyl 2-methyl butyrateFL/FR
 methyl ethyl ketoneFL
2-methyl furanFL
 methyl heptanoateFL/FR
 methyl hexanoateFL/FR
 methyl propionateFL/FR
 methyl R-3-acetoxyhexanoate 
S-(methyl thio) hexanoateFL
 methyl tiglateFL
2-methyl valeraldehydeFL
(E)-2-methyl-2-octen-1-alFL
2-methyl-2-octen-1-alFL
4-methyl-2-pentanolFL/FR
3-methyl-3-pentanolFL
 nerolidyl isobutyrateFR
(E,E)-3,5-octadien-2-oneFL
 octen-1-yl cyclopentanoneFL/FR
 octyl 2-methyl butyrateFL/FR
 octyl butyrateFL/FR
2-pentanoneFL/FR
3-pentanoneFL
(Z)-2-penten-1-olFL/FR
2-pentyl furanFL/FR
 phenoxyethyl isobutyrateFL/FR
2-phenyl propyl butyrateFL/FR
 pineapple pentenoateFL/FR
 prenolFL/FR
 prenyl ethyl etherFL/FR
 prenyl formateFL/FR
 prenyl hexanoateFL/FR
isopropenyl acetateFL/FR
 propionaldehydeFL
isopropyl 2-methyl butyrateFL/FR
isopropyl acetateFL/FR
 propyl alcoholFL/FR
isopropyl alcoholFL/FR
isopropyl butyrateFL/FR
 propyl formateFL/FR
isopropyl formateFL/FR
isopropyl propionateFL/FR
 propyl valerateFL/FR
 propylene acetalFL/FR
 pyrazinyl methyl sulfideFL
 pyruvaldehydeFL
 rum etherFL/FR
 tetrahydrofurfuryl acetateFL/FR
 tetrahydrofurfuryl butyrateFL/FR
(E)-tiglic aldehydeFL/FR
 tropical thiazoleFL/FR
isovaleraldehyde propylene glycol acetalFL/FR
potential uses :
 apple
 berry
 citrus
 fruit tropical fruit
 green
 nut
 peach
 rum
 saki
 vegetable
 whiskey
natural occurrence in :    note
 apple  
 berries  
 citrus fruits  
 peach  
 rum  
 sake  
data pagestar fruit oil cuba @ trace% S
 vegetables  
 whiskey  

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