isovaleraldehyde propylene glycol acetal
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IUPAC name :4-methyl-2-(2-methylpropyl)-1,3-dioxolane
InChI :InChI=1/C8H16O2/c1-6(2)4-8-9-5-7(3)10-8/h6-8H,4-5H2,1-3H3
InChIKey :PDVLTWPJDBXATJ-UHFFFAOYAB
SMILES :CC1COC(O1)CC(C)C
cas number :18433-93-7
(EINECS) number :242-309-5
fema number :4286
jecfa number :1714
fl. number :06.135
molar refractivity :40.30 ± 0.3 cm3
parachor :369.7 ± 4.0 cm3
index of refraction :1.412 ± 0.02
surface tension :27.3 ± 3.0 dyne/cm
density :0.891 ± 0.06 g/cm3
polarizability :15.97 ± 0.5 10-24cm3
XlogP : 2.10
molecular weight : 144.2114400
formula :C8 H16 O2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Apple :Isovaleraldehyde PG Acetal
Inoue :ISOVALER ALDEHYDE PG ACETAL

organoleptics :
odor type :caramellic
odor strength :medium
odor description :¹
at 100.00 %.  
sweet ethereal fruity tropical rummy sour ripe dairy buttery
substantivity :3 hour(s) at 100.00 %

properties :
appearence :colorless clear liquid
assay : 96.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.89500 to 0.90200 @ 25.00 °C.
pounds per gallon - calc. : 7.447 to 7.506
refractive index :1.41200 to 1.42000 @ 20.00 °C.
boiling point : 150.00 to 153.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor pressure :3.53000 mm/Hg @ 25.00 °C.
flash point : 105.00  °F.  TCC  ( 40.56 °C. )
logP (o/w) : 1.67

safety :
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) :1.20 (μg/capita/day)
Threshold of concern :540 (μg/person/day)
 
recommendation for isovaleraldehyde propylene glycol acetal usage levels up to :
  4.0000 % 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 : 23
 average usual ppmaverage maximum ppm
baked goods : 15.0000050.00000
beverages(nonalcoholic) : 5.0000050.00000
beverages(alcoholic) : 5.0000010.00000
breakfast cereal : 1.0000050.00000
cheese : 1.0000050.00000
chewing gum : 1.00000100.00000
condiments / relishes : 10.0000050.00000
confectionery froastings : 1.0000050.00000
egg products : 1.0000050.00000
fats / oils : 1.00000100.00000
fish products : --
frozen dairy : 5.0000020.00000
fruit ices : 0.5000020.00000
gelatins / puddings : 5.0000020.00000
granulated sugar : --
gravies : 1.0000050.00000
hard candy : 20.00000100.00000
imitation dairy : 1.00000100.00000
instant coffee / tea : 2.0000010.00000
jams / jellies : 0.1000020.00000
meat products : 1.00000100.00000
milk products : 5.0000050.00000
nut products : 1.00000100.00000
other grains : 1.0000050.00000
poultry : 1.0000050.00000
processed fruits : 0.1000020.00000
processed vegetables : 0.1000020.00000
reconstituted vegetables : --
seasonings / flavors : 1.00000100.00000
snack foods : 1.00000100.00000
soft candy : 10.00000100.00000
soups : 1.0000050.00000
sugar substitutes : --
sweet sauces : 0.8000020.00000

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
EPA Chem. Sub. Inventory : Yes
WISER :UN 1993
 
WGK Germany :3
 
 
 
 4-methyl-2-(2-methylpropyl)-1,3-dioxolane
(EINECS) number :242-309-5
chemidplus :018433937
EPA Substance Registry Services :18433-93-7

references :
 4-methyl-2-(2-methylpropyl)-1,3-dioxolane
fl. number :06.135
jecfa number :1714
NIST Chemistry WebBook :536403349
pubchem :663580

other :
reference : Luebke, William tgsc, (2008)¹
VCF-Online: VCF Volatile Compounds in Food
synonyms :
(Z+E)-2-isobutyl-4-methyl-1,3-dioxolane
2-isobutyl-4-methyl-1,3-dioxolane
cis- and trans-2-isobutyl-4-methyl-1,3-dioxolane
4-methyl-2-(2-methyl propyl)-1,3-dioxolane
4-methyl-2-(2-methylpropyl)-1,3-dioxolane
isovaleraldehyde propyleneglycol acetal
isovaleric aldehyde propylene glycol acetal
isovaleric aldehyde propyleneglycol acetal

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
isoamyl 3-(2-furan) propionate
 anisyl propanal / methyl anthranilate schiff's base
 benzyl methyl ether
isobutyl benzyl carbinol
 chrysanthemum oxide
 citral dimethyl acetal
 clary sage absolute
 cuminyl acetaldehyde
 decanal propylene glycol acetal
(E)-4-decen-1-al
 dimethyl succinate
 earthy acetal
 ethyl 2-benzyl butyrate
2-ethyl octine carbonate
 farnesyl acetate
 gardenia absolute
 hyacinth absolute
 hydroxycitronellal diethyl acetal
 ivy carbaldehyde / methyl anthranilate schiff's base
 marine hexane
 methyl 2-undecynoate
 methyl cyclocitrone
4-methyl-4-phenyl pentanone
 ocean propanal / methyl anthranilate schiff's base
 octyl oxyacetaldehyde
 peach pivalate
 phenyl acetaldehyde
 phenyl acetaldehyde diisobutyl acetal
 styralyl formate
 terpinyl isobutyrate

(odor and/or flavor) used in :
 caramel
 floral
 green

natural occurrence in :
wine port wine - up to 2 mg/kg



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