hexanal hexyl isoamyl acetal
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IUPAC name :hexanal hexyl isoamyl acetal
InChI :InChI=1/C17H36O2/c1-5-7-9-11-14-18-17(12-10-8-6-2)19-15-13-16(3)4/h16-17H,5-15H2,1-4H3
InChIKey :BFNIPPNBSJGEQI-UHFFFAOYAR
SMILES :CCCCCCOC(CCCCC)OCCC(C)C
cas number :896447-13-5
% from :50.00% to 52.00%
fema number :4369
jecfa number :1735
molar refractivity :84.21 ± 0.3 cm3
parachor :742.5 ± 4.0 cm3
index of refraction :1.435 ± 0.02
surface tension :28.0 ± 3.0 dyne/cm
density :0.844 ± 0.06 g/cm3
polarizability :33.38 ± 0.5 10-24cm3
molecular weight : 272.4665400
formula :C17 H36 O2
NMR Predictor :Predict
 
 
IUPAC name :1,1-dihexoxyhexane
InChI :InChI=1/C18H38O2/c1-4-7-10-13-16-19-18(15-12-9-6-3)20-17-14-11-8-5-2/h18H,4-17H2,1-3H3
InChIKey :JAMIQGJXDPTFJL-UHFFFAOYAG
SMILES :CCCCCCOC(CCCCC)OCCCCCC
cas number :33673-65-3
% from :25.00% to 27.00%
(EINECS) number :251-631-5
fema number :4370
jecfa number :1738
molar refractivity :88.88 ± 0.3 cm3
parachor :784.9 ± 4.0 cm3
index of refraction :1.437 ± 0.02
surface tension :28.8 ± 3.0 dyne/cm
density :0.845 ± 0.06 g/cm3
polarizability :35.23 ± 0.5 10-24cm3
XlogP : 7.50
molecular weight : 286.4931200
formula :C18 H38 O2
NMR Predictor :Predict
 
 
IUPAC name :1,1-bis(3-methylbutoxy)hexane
InChI :InChI=1/C16H34O2/c1-6-7-8-9-16(17-12-10-14(2)3)18-13-11-15(4)5/h14-16H,6-13H2,1-5H3
InChIKey :FKZZUTUSBAOONH-UHFFFAOYAQ
SMILES :CCCCCC(OCCC(C)C)OCCC(C)C
cas number :93892-09-2
% from :20.00% to 22.00%
(EINECS) number :299-489-3
molar refractivity :79.54 ± 0.3 cm3
parachor :700.1 ± 4.0 cm3
index of refraction :1.432 ± 0.02
surface tension :27.2 ± 3.0 dyne/cm
density :0.843 ± 0.06 g/cm3
polarizability :31.53 ± 0.5 10-24cm3
XlogP : 6.20
molecular weight : 258.4399600
formula :C16 H34 O2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
organoleptics :
odor type :green
odor strength :medium
odor description :
at 100.00 %.  		sweet green
properties :
appearence :colorless clear liquid
assay : 97.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.83500 to 0.84000 @ 25.00 °C.
pounds per gallon - calc. : 6.948 to 6.990
refractive index :1.42700 to 1.43200 @ 20.00 °C.
boiling point : 250.00 to 252.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
flash point : 120.00  °F.  TCC  ( 48.89 °C. )
logP (o/w) : 7.52
safety :
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
 
recommendation for hexanal hexyl isoamyl 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 : 23
 average usual ppmaverage maximum ppm
baked goods : --
beverages(nonalcoholic) : 0.200002.00000
beverages(alcoholic) : --
breakfast cereal : --
cheese : --
chewing gum : --
condiments / relishes : --
confectionery froastings : --
egg products : --
fats / oils : --
fish products : --
frozen dairy : 0.500003.00000
fruit ices : --
gelatins / puddings : 0.500003.00000
granulated sugar : --
gravies : --
hard candy : --
imitation dairy : --
instant coffee / tea : --
jams / jellies : --
meat products : --
milk products : --
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : --
snack foods : --
soft candy : --
soups : --
sugar substitutes : --
sweet sauces : --
safety references :
EPI System :view
 
 
 
 hexanal hexyl isoamyl acetal
chemidplus :896447-13-5
EPA Substance Registry Services :896447-13-5
 
 
 1,1-dihexoxyhexane
(EINECS) number :251-631-5
chemidplus :033673653
EPA Substance Registry Services :33673-65-3
 
 
 1,1-bis(3-methylbutoxy)hexane
(EINECS) number :299-489-3
chemidplus :093892092
EPA Substance Registry Services :93892-09-2
references :
 hexanal hexyl isoamyl acetal
jecfa number :1735
pubchem :896447-13-5
 1,1-dihexoxyhexane
jecfa number :1738
pubchem :695213
 1,1-bis(3-methylbutoxy)hexane
pubchem :783690
other :
synonyms :
 aldehyde C-6 hexyl isoamyl acetal
1-hexyl oxy-1-(3-methyl butyl) oxyhexane
soluble in :
 alcohol
insoluble in :
 water
stability :
(odor and/or flavor) blends with :
 acetaldehyde benzyl 2-methoxyethyl acetal
 acetaldehyde dihexyl acetal
 acetaldehyde methyl hexyl acetal
 allyl amyl glycolate
 allyl butyrate
 allyl tiglate
isoamyl benzoate
isoamyl butyrate
alpha-amyl cinnamaldehyde diethyl acetal
 amyl hexanoate
isoamyl isovalerate
isoamyl octanoate
 berry pentadienoate
 boronia absolute
 buchu mercaptan
 butyl 2-methyl butyrate
 butyl isobutyrate
isobutyl propionate
 cherry pentenoate
 citronellyl propionate
 cognac heptanone
para-cresyl isobutyrate
beta-cyclocitral
2-cyclopentyl cyclopentanone
gamma-damascone
alpha-decalactone
3-decen-2-one
9-decenoic acid
 diethyl malonate
 dimethyl succinate
6,8-dimethyl-2-nonanol
(E,E)-2,4-dodecadien-1-ol
 ethyl (E)-2-hexenoate
 ethyl (E)-2-octenoate
 ethyl (E)-4-decenoate
 ethyl 2-cyclohexyl propionate
 ethyl 2-octenoate
 ethyl 3-acetoxyhexanoate
 ethyl 3,5,5-trimethyl hexanoate
 ethyl acetoacetate
 ethyl methyl-para-tolyl glycidate
2-ethyl-4-butanol
 fir carboxylate
 furfuryl propionate
(E)-geranyl acetone
 geranyl isovalerate
 green dioxolane
(E,E)-2,4-heptadien-1-ol
 heptanal cyclic ethylene acetal
2-heptanol
 heptyl isobutyrate
2-hexen-1-al
(E)-2-hexen-1-al diethyl acetal
2-hexen-1-al diethyl acetal
2-hexen-1-ol
(Z)-3-hexen-1-yl (E)-2-hexenoate
(Z)-3-hexen-1-yl 2-methyl-2-pentenoate
(E)-2-hexen-1-yl acetate
(E)-3-hexen-1-yl acetate
(Z)-3-hexen-1-yl acetate
2-hexen-1-yl acetate
(E)-2-hexen-1-yl formate
(E)-2-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl isobutyrate
(Z)-3-hexen-1-yl isovalerate
(E)-2-hexen-1-yl propionate
(E)-2-hexen-1-yl valerate
(Z)-3-hexen-1-yl valerate
1-hexen-3-yl acetate
 hexyl (E)-2-hexenoate
 hexyl 2-butenoate
 hexyl acetate
 hexyl butyrate
 hexyl isobutyrate
 hexyl isovalerate
 hexyl octanoate
 hexyl pivalate
 hexyl propionate
 lily propanol
 linalyl hexanoate
 melon valerate
 methyl (E)-2-hexenoate
 methyl (E)-3-nonenoate
 methyl (E)-3-nonenoate
 methyl 2-hexenoate
 methyl 2-undecynoate
 methyl 4-pentenoate
(E)-methyl geranate
 methyl heptanoate
 methyl R-3-acetoxyhexanoate
2-methyl valeraldehyde
 methyl valerate
3-methyl valeric acid
(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
 papaya isobutyrate
(E)-2-penten-1-al
2-pentyl furan
 phenoxyethyl isobutyrate
4-phenyl-2-butyl acetate
 pineapple pentenoate
 prenol
 prenyl hexanoate
isopropyl 2-methyl butyrate
alpha-isopropyl phenyl acetaldehyde
 propylene acetal
 rhubarb undecane
 sorbyl isobutyrate
 tetrahydrofurfuryl butyrate
 thiogeraniol
 tiglaldehyde
 timber dioxolane
 tricyclodecyl acetate
 tropical indene
 tropical thiazole
 violet dienyne
 woody acetate
(odor and/or flavor) used in :
 green
natural occurrence in :
not found in nature



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