isobutyraldehyde propylene glycol acetal
 
Right Click Picture For More Options. (Safari 1.2 (v125) Compatible).
 
IUPAC name :4-methyl-2-propan-2-yl-1,3-dioxolane
InChI :InChI=1/C7H14O2/c1-5(2)7-8-4-6(3)9-7/h5-7H,4H2,1-3H3
InChIKey :NWXXKKDLGZLEGH-UHFFFAOYAB
SMILES :CC1COC(O1)C(C)C
(EINECS) number :267-550-3
cas number :67879-60-1
fema number :4287
jecfa number :1713
fl. number :06.093
molar refractivity :35.61 ± 0.3 cm3
parachor :315.3 ± 6.0 cm3
index of refraction :1.412 ± 0.02
surface tension :23.7 ± 3.0 dyne/cm
density :0.910 ± 0.06 g/cm3
polarizability :14.12 ± 0.5 10-24cm3
xlogp : 1.30
molecular weight : 130.1848600
formula :C7 H14 O2
BioActivity Analysis :425917
 
 
export tariff code :unspecified
fda reg :unspecified
 
 

organoleptics :
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description :
at 0.10 % in propylene glycol.  
winey

properties :
appearence :colorless clear liquid
assay : 96.00 - 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.90300 - 0.90900 @ 25.00 °C.
pounds per gallon - calc. : 7.514 to 7.564
refractive index :1.40700 - 1.41200 @ 20.00 °C.
boiling point : 142.00 - 143.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
logp : 1.14

safety :
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
  
flash point ( Deg. F. ) : 103.00  °F.  TCC  ( 39.44 °C. )
  
recommendation for isobutyraldehyde propylene glycol acetal usage levels up to :
 not for fragrance use.
  
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).
publication number : 23.
4287 average usual ppmaverage maximum ppm
baked goods : 15.0000030.00000
beverages(nonalcoholic) : 5.0000050.00000
beverages(alcoholic) : 5.0000010.00000
breakfast cereal : --
cheese : --
chewing gum : --
condiments / relishes : --
confectionery froastings : 10.0000020.00000
egg products : --
fats / oils : --
fish products : --
frozen dairy : 5.0000010.00000
fruit ices : 0.500002.50000
gelatins / puddings : 5.0000010.00000
granulated sugar : --
gravies : --
hard candy : 20.0000050.00000
imitation dairy : --
instant coffee / tea : 1.000005.00000
jams / jellies : --
meat products : --
milk products : 5.0000010.00000
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : --
snack foods : --
soft candy : 10.0000030.00000
soups : --
sugar substitutes : --
sweet sauces : --

safety links :
(EINECS) number :267-550-3
chemidplus :067879601
epa-srs :67879-60-1
dtp/nci :139443
  
EPI System :Click here

other :
 

references :
jecfa number :1713
fl. number :06.093
pubchem :675750
NIST Chemistry WebBook :3495266610
  
synonyms :
isobutanal propylene glycol acetal
isobutanal propyleneglycol acetal
isobutyraldehyde propylene glycol acetal
isobutyraldehyde propyleneglycol acetal
4-methyl-2-(1-methyl ethyl)-1,3-dioxolane
(Z+E)-2-isopropyl-4-methyl-1,3-dioxolane
2-isopropyl-4-methyl-1,3-dioxolane
cis- and trans-2-isopropyl-4-methyl-1,3-dioxolane
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
 allyl nonanoate
isoamyl acetoacetate
isoamyl laurate
 amyl octanoate
isoamyl tiglate
2-amyl-5 or 6-keto-1,4-dioxane
 benzaldehyde dimethyl acetal
isobutyl acetoacetate
isobutyl alcohol
 butyl angelate
 butyl anthranilate
 butyl hexanoate
 butyl undecylenate
 clary sage concrete
 cognac oil green
 cognac oil white
 diethyl 1-malate
 diethyl laevo-tartrate
 diethyl malate
 diethyl sebacate
 dimethyl anthranilate
 ethyl 3,5,5-trimethyl hexanoate
 ethyl aconitate
 ethyl chrysanthemate
 ethyl heptanoate
 ethyl nonanoate
 ethyl octanoate
2-ethyl-4-butanol
 farnesyl acetone
 fleabane oil
 fleabane oil
 geranyl acetoacetate
 heptanal
2-hexanol
(Z)-3-hexen-1-yl butyrate
 hexyl isobutyrate
 hexyl phenyl acetate
 methyl decanoate
 methyl hydrocinnamate
 methyl nonanoate
2-methyl-1-butanol
 opoponax oil
 opoponax resinoid
2-pentanone
 phenethyl senecioate
 propyl heptanoate
 rose oil
 sorbyl butyrate
 sorbyl propionate
 terpinyl cinnamate
(odor and/or flavor) used in :
 apple brandy
 cognac
 saki
 sherry
 tequila
 vermouth
 whiskey
 wine
natural occurrence in :
not found in nature



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