isobutyraldehyde propylene glycol acetal
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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
cas number :67879-60-1
(EINECS) number :267-550-3
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
XlogP3-AA : 1.60
molecular weight : 130.1848600 (IUPAC)
formula :C7 H14 O2
BioActivity Analysis :425917
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Inoue :isoBUTANAL PG ACETAL
Nanjing :1,3-dioxolane,4-methyl-2-isopropyl-
Prodasynth :isoBUTYRALDEHYDE PG ACETAL

organoleptics :

properties :
appearence :colorless clear liquid
assay : 96.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.90300 to 0.90900 @ 25.00 °C.
pounds per gallon - calc. : 7.514 to 7.564
refractive index :1.40700 to 1.41200 @ 20.00 °C.
boiling point : 142.00 to 143.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
flash point : 103.00  °F.  TCC  ( 39.44 °C. )
logP (o/w) : 1.14

safety :
most important hazard(s) : Xi - Irritant
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
 
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).
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 : 23
 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 references :
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
 
 
 4-methyl-2-propan-2-yl-1,3-dioxolane
(EINECS) number :267-550-3
chemidplus :067879601
EPA Substance Registry Services :67879-60-1
dtp/nci :139443

references :
 4-methyl-2-propan-2-yl-1,3-dioxolane
fl. number :06.093
jecfa number :1713
NIST Chemistry WebBook :3495266610
pubchem :675750

other :
synonyms :
isobutanal propylene glycol acetal
isobutanal propyleneglycol acetal
isobutyraldehyde propyleneglycol acetal
4-methyl-2-(1-methyl ethyl)-1,3-dioxolane
4-methyl-2-propan-2-yl-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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