sorbyl isobutyrate
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IUPAC name :hexa-2,4-dienyl 2-methylpropanoate
InChI :InChI=1/C10H16O2/c1-4-5-6-7-8-12-10(11)9(2)3/h4-7,9H,8H2,1-3H3
InChIKey :CVYBRMSQMLJGOI-UHFFFAOYAQ
SMILES :CC=CC=CCOC(=O)C(C)C
cas number :16491-24-0
(EINECS) number :240-551-6
fema number :4134
jecfa number :1782
molar refractivity :50.22 ± 0.3 cm3
parachor :426.5 ± 4.0 cm3
index of refraction :1.456 ± 0.02
surface tension :28.4 ± 3.0 dyne/cm
density :0.910 ± 0.06 g/cm3
polarizability :19.91 ± 0.5 10-24cm3
XlogP : 2.60
molecular weight : 168.2328400
formula :C10 H16 O2
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :unspecified
Suppliers :
Bedoukian Research :2,4-HEXADIENYL ISOBUTYRATE
≥98.0%, Kosher
Odor:  A sweet pineapple odor with cinnamon undertones.
Penta :2,4-hexadienyl isobutyrate
organoleptics :
odor type :fresh
odor strength :medium
odor description :
at 100.00 %.  		green fruity galbanum apple pear pineapple
properties :
appearence :yellow clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.89800 to 0.90800 @ 25.00 °C.
pounds per gallon - calc. : 7.472 to 7.555
refractive index :1.46200 to 1.47200 @ 20.00 °C.
boiling point : 80.00 °C. @ 15.00 mm Hg
vapor pressure :0.09900 mm/Hg @ 20.00 °C.
flash point : 180.00  °F.  TCC  ( 82.22 °C. )
logP (o/w) : 2.79
safety :
most important hazard(s) :None - None found.
  S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
Oral Toxicity(LD50) :
  Oral-Rat    5000.00  mg/kg
Food and Chemical Toxicology. Vol. 26, Pg. 339, 1988.

Dermal Toxicity(LD50) :
  Skin-Rabbit  >5000.00  mg/kg
Food and Chemical Toxicology. Vol. 26, Pg. 339, 1988.

Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
 
recommendation for sorbyl isobutyrate usage levels up to :
  5.0000 % 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 : 22
 average usual ppmaverage maximum ppm
baked goods : 0.5000010.00000
beverages(nonalcoholic) : 2.0000020.00000
beverages(alcoholic) : 2.0000020.00000
breakfast cereal : 0.5000010.00000
cheese : --
chewing gum : 1.0000020.00000
condiments / relishes : --
confectionery froastings : 5.0000025.00000
egg products : --
fats / oils : --
fish products : --
frozen dairy : 1.0000020.00000
fruit ices : 1.0000020.00000
gelatins / puddings : 5.0000025.00000
granulated sugar : --
gravies : --
hard candy : 1.0000010.00000
imitation dairy : --
instant coffee / tea : --
jams / jellies : 5.0000025.00000
meat products : --
milk products : 5.0000025.00000
nut products : --
other grains : --
poultry : --
processed fruits : 5.0000025.00000
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : 1.0000020.00000
snack foods : --
soft candy : 1.0000010.00000
soups : --
sugar substitutes : --
sweet sauces : 1.0000025.00000
safety references :
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :1
 
 
 
 hexa-2,4-dienyl 2-methylpropanoate
(EINECS) number :240-551-6
chemidplus :016491240
EPA Substance Registry Services :16491-24-0
references :
 hexa-2,4-dienyl 2-methylpropanoate
jecfa number :1782
pubchem :662879
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
synonyms :
isobutyric acid 2,4-hexadien-1-yl ester
 hexa-2,4-dienyl 2-methyl propanoate
 hexa-2,4-dienyl 2-methylpropanoate
 hexa-2,4-dienyl isobutyrate
 hexadien-1-yl isobutyrate
2,4-hexadien-1-yl isobutyrate
2,4-hexadienyl 2-methyl propanoate
2,4-hexadienyl isobutyrate
2-methyl propanoic acid 2,4-hexadienyl ester
soluble in :
 alcohol
insoluble in :
 water
(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
 apple crotonate
 berry pentadienoate
 boronia absolute
 buchu mercaptan
 butyl 2-methyl butyrate
 butyl isobutyrate
 butyl isovalerate
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,Z)-2,4-decadienoate
 ethyl (E)-2-decenoate
 ethyl (E)-2-hexenoate
 ethyl (E)-2-octenoate
 ethyl (E)-4-decenoate
 ethyl (Z)-3-hexenoate
 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
 hexanal propylene glycol acetal
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
(E)-2-hexen-1-yl isovalerate
(Z)-3-hexen-1-yl isovalerate
(E)-2-hexen-1-yl propionate
(Z)-3-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 2-furoate
 hexyl acetate
 hexyl butyrate
 hexyl isobutyrate
 hexyl isovalerate
 hexyl octanoate
 hexyl pivalate
 hexyl propionate
 lily propanol
 linalyl hexanoate
 marigold oil mexico
 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 octenoate
 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
 propyl heptanoate
alpha-isopropyl phenyl acetaldehyde
 propylene acetal
 rhubarb undecane
 tagete oil india
 tetrahydrofurfuryl butyrate
 thiogeraniol
 tiglaldehyde
 timber dioxolane
 tricyclodecyl acetate
(E)-2-tridecen-1-yl acetate
 tropical indene
 tropical thiazole
 violet dienyne
 woody acetate
(odor and/or flavor) used in :
 apple
 fruit tropical fruit
 galbanum
 green
 herbal
 pear
 pineapple
natural occurrence in :
not found in nature



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