heptanal 2,3-butane diol acetal
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IUPAC name :2-hexyl-4,5-dimethyl-1,3-dioxolane
InChI :InChI=1/C11H22O2/c1-4-5-6-7-8-11-12-9(2)10(3)13-11/h9-11H,4-8H2,1-3H3
InChIKey :MTNLKAOONWIMIT-UHFFFAOYAU
SMILES :CCCCCCC1OC(C(O1)C)C
cas number :6454-22-4
(EINECS) number :229-261-0
fema number :4048
jecfa number :1712
fl. number :06.089
molar refractivity :54.31 ± 0.3 cm3
parachor :491.2 ± 4.0 cm3
index of refraction :1.420 ± 0.02
surface tension :27.5 ± 3.0 dyne/cm
density :0.868 ± 0.06 g/cm3
polarizability :21.53 ± 0.5 10-24cm3
XlogP : 3.80
molecular weight : 186.2911800
formula :C11 H22 O2
BioActivity Analysis :72559
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
organoleptics :
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :
at 10.00 % in dipropylene glycol.  		dairy fruity
properties :
appearence :colorless clear liquid
assay : 96.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.87600 to 0.88600 @ 25.00 °C.
pounds per gallon - calc. : 7.289 to 7.372
refractive index :1.42500 to 1.43000 @ 20.00 °C.
boiling point : 101.00 °C. @ 9.00 mm Hg
boiling point : 218.00 to 219.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor pressure :0.19000 mm/Hg @ 25.00 °C.
flash point : 177.00  °F.  TCC  ( 80.56 °C. )
logP (o/w) : 3.41
safety :
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
 
recommendation for heptanal 2,3-butane diol acetal usage levels up to :
  3.0000 % 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 : 5.0000010.00000
beverages(nonalcoholic) : 2.000004.00000
beverages(alcoholic) : 2.000004.00000
breakfast cereal : --
cheese : --
chewing gum : --
condiments / relishes : --
confectionery froastings : --
egg products : --
fats / oils : --
fish products : --
frozen dairy : 3.000006.00000
fruit ices : --
gelatins / puddings : 2.000004.00000
granulated sugar : --
gravies : --
hard candy : 3.000006.00000
imitation dairy : 2.000004.00000
instant coffee / tea : --
jams / jellies : --
meat products : --
milk products : 2.000004.00000
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : --
snack foods : 2.000004.00000
soft candy : 3.000006.00000
soups : --
sugar substitutes : --
sweet sauces : --
safety references :
EPI System :view
EPA Chem. Sub. Inventory : Yes
 
 
 
 2-hexyl-4,5-dimethyl-1,3-dioxolane
(EINECS) number :229-261-0
chemidplus :006454224
EPA Substance Registry Services :6454-22-4
dtp/nci :6594
references :
 2-hexyl-4,5-dimethyl-1,3-dioxolane
fl. number :06.089
jecfa number :1712
pubchem :672019
other :
synonyms :
 aldehyde C-7 2,3-butane diol acetal
 aldehyde C-7 2,3-butanediol acetal
4,5-dimethyl-2-hexyl-1,3-dioxolane
 heptanal 2,3-butanediol acetal
2-hexyl-4,5-dimethyl-1,3-dioxolane
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
 acetoin
 acetoin acetate
 acetyl butyryl
 acetyl isobutyryl
 acetyl isovaleryl
 acetyl nonyryl
 acetyl propionyl
 allyl methyl trisulfide
 allyl nonanoate
6-amyl-alpha-pyrone
 benzylidene acetone
isobutyl benzyl carbinol
 butyl butyryl lactate
 butyl lactate
 butyl laevo-lactate
isobutyl methyl ketone
 butyric acid
2-oxobutyric acid
gamma-butyrolactone
 coconut decanone
 creamy lactone
 dairy lactone
delta-decalactone
gamma-decalactone
6-decenoic acid
 diacetyl
1,2-dimethoxybenzene
2,5-dithiahexane
delta-2-dodecenolactone
2-ethyl butyric acid
 ethyl palmitate
 ethyl undecylenate
 ethyl vanillin
 ethyl vanillin isobutyrate
 ethyl vanillin propylene glycol acetal
 farnesyl acetone
laevo-glutamine
(Z)-4-hepten-1-al
(Z)-4-hepten-1-al diethyl acetal
(Z)-4-hepten-1-ol
3-heptyl dihydro-5-methyl-2(3H)-furanone
 levulinic acid
 massoia lactone
 methional
 methyl (Z)-5-octenoate
 methyl 2-thiofuroate
6-methyl coumarin
3-methyl crotonic acid
 methyl laurate
4-methyl octanoic acid
3-(methyl thio) methyl thiophene
S-(methyl thio) propionate
 mint lactone
delta-nonalactone
 nonanoic acid
2-nonanol
1-nonen-3-ol
2,4-octadien-1-ol
delta-octalactone
gamma-octalactone
3-octen-2-ol
 octyl 2-furoate
 octyl butyrate
 octyl isobutyrate
 propionic acid
 strawberry furanone acetate
delta-tetradecalactone
2-tridecanone
delta-undecalactone
gamma-undecalactone
 undecanoic acid
 vanilla oleoresin
 vanillic acid
 vanillin
 vanillyl acetate
 vanillyl alcohol
 vanillyl isobutyrate
 vanillylidene acetone
(odor and/or flavor) used in :
 fruity
natural occurrence in :
not found in nature



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