acetaldehyde diisoamyl acetal
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IUPAC name :3-methyl-1-[1-(3-methylbutoxy)ethoxy]butane
InChI :InChI=1/C12H26O2/c1-10(2)6-8-13-12(5)14-9-7-11(3)4/h10-12H,6-9H2,1-5H3
InChIKey :LXKCTPBHCJDSKC-UHFFFAOYAN
SMILES :CC(C)CCOC(C)OCCC(C)C
cas number :13002-09-0
(EINECS) number :235-839-3
fema number :4024
coe number :10028
jecfa number :1729
fl. number :06.055
molar refractivity :61.00 ± 0.3 cm3
parachor :541.0 ± 4.0 cm3
index of refraction :1.421 ± 0.02
surface tension :25.6 ± 3.0 dyne/cm
density :0.841 ± 0.06 g/cm3
polarizability :24.18 ± 0.5 10-24cm3
XlogP : 4.10
XlogP3-AA : 3.80
molecular weight : 202.3336400 (IUPAC)
formula :C12 H26 O2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Endeavour :Acetaldehyde di-isoamyl acetal
98%
Inoue :ACETALDEHYDE DIISOAMYL ACETAL
Nanjing :acetaldehyde di-isoamyl acetal
organoleptics :
odor type :fruity
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :
at 10.00 % in dipropylene glycol.  		alcoholic fruity ethereal green
properties :
appearence :colorless clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.82200 to 0.83200 @ 20.00 °C.
pounds per gallon - calc. : 6.848 to 6.931
refractive index :1.41000 to 1.41800 @ 20.00 °C.
boiling point : 210.00 to 213.00 °C. @ 760.00 mm Hg
boiling point : 70.00 °C. @ 2.50 mm Hg
acid value : 1.00  max.  KOH/g
vapor pressure :0.23800 mm/Hg @ 25.00 °C.
flash point : 192.00  °F.  TCC  ( 88.89 °C. )
logP (o/w) : 3.97
safety :
most important hazard(s) :Xi - Irritant
  R 36/37/38 - Irritating to eyes, respiratory system, and skin.
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) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :14.00 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :1503 (μg/person/day)
Threshold of concern :1800 (μg/person/day)
Structure Class :I
 
recommendation for acetaldehyde diisoamyl acetal usage levels up to :
  2.0000 % in the fragrance concentrate.
 
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 on the "LIBRARY" link.
publication number : 21
 average usual ppmaverage maximum ppm
baked goods : 25.0000050.00000
beverages(nonalcoholic) : 10.0000020.00000
beverages(alcoholic) : 10.0000020.00000
breakfast cereal : --
cheese : --
chewing gum : --
condiments / relishes : --
confectionery froastings : --
egg products : --
fats / oils : --
fish products : 10.0000020.00000
frozen dairy : 15.0000030.00000
fruit ices : 10.0000020.00000
gelatins / puddings : 15.0000030.00000
granulated sugar : --
gravies : --
hard candy : 20.0000040.00000
imitation dairy : --
instant coffee / tea : --
jams / jellies : --
meat products : --
milk products : 10.0000020.00000
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : 10.0000020.00000
snack foods : 10.0000020.00000
soft candy : 15.0000030.00000
soups : 15.0000030.00000
sugar substitutes : --
sweet sauces : --
 
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFFA, 2002i).
Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0) : 3.0000015.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 2.0000010.00000
Edible ices, including sherbet and sorbet (03.0) : 3.0000015.00000
Processed fruit (04.1) : 2.0000010.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : --
Confectionery (05.0) : 4.0000020.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 2.0000010.00000
Bakery wares (07.0) : 5.0000025.00000
Meat and meat products, including poultry and game (08.0) : 1.000005.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 1.000005.00000
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 2.0000010.00000
Foodstuffs intended for particular nutritional uses (13.0) : 3.0000015.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 2.0000010.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : --
Ready-to-eat savouries (15.0) : 5.0000025.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 2.0000010.00000
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
 
 
 
 3-methyl-1-[1-(3-methylbutoxy)ethoxy]butane
(EINECS) number :235-839-3
chemidplus :013002090
EPA Substance Registry Services :13002-09-0
references :
 3-methyl-1-[1-(3-methylbutoxy)ethoxy]butane
fl. number :06.055
jecfa number :1729
pubchem :659969
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 acetaldehyde di(3-methyl butyl) acetal
1,1-diisopentyloxyethane
1,1'-(ethylidene bis(oxy)) bis(3-methyl butane)
3-methyl-1-(1-(3-methyl butoxy)ethoxy) butane
3-methyl-1-[1-(3-methylbutoxy)ethoxy]butane
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
 acetal
 acetaldehyde
 acetaldehyde 1,3-octane diol acetal
 allyl amyl glycolate
 allyl butyrate
 allyl nonanoate
isoamyl acetoacetate
isoamyl benzoate
isoamyl butyrate
 amyl formate
isoamyl formate
 amyl heptanoate
isoamyl isovalerate
isoamyl laurate
 amyl octanoate
isoamyl octanoate
isoamyl tiglate
2-amyl-5 or 6-keto-1,4-dioxane
 benzaldehyde dimethyl acetal
 benzyl methyl ether
 buchu mercaptan
isobutyl acetate
isobutyl acetoacetate
isobutyl alcohol
 butyl angelate
 butyl anthranilate
isobutyl formate
 butyl hexanoate
 butyl isobutyrate
isobutyl propionate
 butyl undecylenate
isobutyraldehyde propylene glycol acetal
 cassis pentanone
 cherry pentenoate
 cognac oil green
 cognac oil white
beta-cyclocitral
2-cyclopentyl cyclopentanone
alpha-decalactone
 diethyl 1-malate
 diethyl laevo-tartrate
 diethyl malate
 diethyl malonate
 diethyl sebacate
 dimethyl anthranilate
 dimethyl succinate
(E,E)-2,4-dodecadien-1-ol
 ethyl (E,Z)-2,4-decadienoate
 ethyl (E)-2-octenoate
 ethyl 2-cyclohexyl propionate
 ethyl 2-octenoate
 ethyl 3-acetoxyhexanoate
 ethyl 3,5,5-trimethyl hexanoate
 ethyl acetate
 ethyl acetoacetate
 ethyl aconitate
2-ethyl butyl acetate
2-ethyl butyraldehyde
 ethyl chrysanthemate
 ethyl formate
 ethyl heptanoate
 ethyl nonanoate
 ethyl octanoate
 ethyl pyruvate
2-ethyl-4-butanol
 farnesyl acetone
 furfuryl propionate
 geranyl acetoacetate
 geranyl methyl tiglate
 heptanal cyclic ethylene acetal
 heptanal dimethyl acetal
2-heptanol
2-heptenoic acid
 hexanol
2-hexanol
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
(Z)-3-hexen-1-yl butyrate
(E)-2-hexen-1-yl formate
(E)-2-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl isobutyrate
 hexyl (E)-2-hexenoate
 hexyl 2-butenoate
 hexyl acetate
 hexyl isobutyrate
 hexyl octanoate
 hexyl phenyl acetate
 maltyl isobutyrate
 melon valerate
 methyl (E)-2-hexenoate
 methyl (E)-3-nonenoate
 methyl (E)-3-nonenoate
 methyl 2-(methyl thio) butyrate
 methyl 2-undecynoate
 methyl acetate
2-methyl allyl butyrate
2-methyl butyl 2-methyl butyrate
 methyl decanoate
 methyl ethyl ketone
 methyl heptanoate
 methyl hydrocinnamate
 methyl nonanoate
 methyl R-3-acetoxyhexanoate
S-(methyl thio) hexanoate
 methyl thiomethyl butyrate
2-methyl valeraldehyde
2-methyl-1-butanol
(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
 opoponax resinoid
 passiflora acetate
2-pentanone
2-pentyl furan
 phenethyl acetate
 phenethyl senecioate
 phenoxyethyl isobutyrate
 pineapple pentenoate
 prenol
 prenyl ethyl ether
 prenyl hexanoate
 propionaldehyde
isopropyl 2-methyl butyrate
isopropyl acetate
isopropyl butyrate
 propyl formate
 propyl heptanoate
 propyl isobutyrate
isopropyl propionate
 propylene acetal
 rhubarb undecane
 sorbyl butyrate
 sorbyl propionate
 terpinyl cinnamate
 tetrahydrofurfuryl butyrate
(E)-tiglic aldehyde
 timber dioxolane
 tropical indene
 tropical thiazole
 violet dienyne
 viridiflorol
(odor and/or flavor) used in :
 apple
 cherry
 fruit
 fruit tropical fruit
 pear
 wine
natural occurrence in :
brandy apple brandy
cognac
rum
sherry
wine red wine
wine white wine



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