geranyl valerate
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IUPAC name :[(2E)-3,7-dimethylocta-2,6-dienyl] pentanoate
InChI :InChI=1/C15H26O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h8,11H,5-7,9-10,12H2,1-4H3/b14-11+
InChIKey :CVSWGLSBJFKWMW-SDNWHVSQBP
SMILES :CCCCC(=O)OC\C=C(/C)\CCC=C(C)C
cas number :10402-47-8
(EINECS) number :233-869-1
fema number :4123
coe number :468
jecfa number :1821
fl. number :09.150
molar refractivity :73.11 ± 0.3 cm3
parachor :620.4 ± 4.0 cm3
index of refraction :1.461 ± 0.02
surface tension :29.4 ± 3.0 dyne/cm
density :0.894 ± 0.06 g/cm3
polarizability :28.98 ± 0.5 10-24cm3
XlogP : 4.70
molecular weight : 238.3657400
formula :C15 H26 O2
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :unspecified
Suppliers :
Inoue :GERANYL VALERATE S
organoleptics :
odor type :floral
odor strength :medium
odor description :
at 100.00 %.  		rose fruity pineapple
properties :
appearence :colorless clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.88700 to 0.89300 @ 25.00 °C.
pounds per gallon - calc. : 7.381 to 7.431
refractive index :1.46500 to 1.47100 @ 20.00 °C.
boiling point : 290.00 to 291.00 °C. @ 760.00 mm Hg
flash point :> 200.00  °F.  TCC  ( > 93.33 °C. )
logP (o/w) : 5.70
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) :0.13 (μg/capita/day)
 
recommendation for geranyl valerate 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 : 10.0000050.00000
beverages(nonalcoholic) : 5.0000025.00000
beverages(alcoholic) : --
breakfast cereal : 5.0000025.00000
cheese : 7.0000035.00000
chewing gum : --
condiments / relishes : 5.0000025.00000
confectionery froastings : 10.0000050.00000
egg products : --
fats / oils : 5.0000025.00000
fish products : 2.0000010.00000
frozen dairy : 7.0000035.00000
fruit ices : 10.0000050.00000
gelatins / puddings : 5.0000025.00000
granulated sugar : --
gravies : 20.00000100.00000
hard candy : --
imitation dairy : 7.0000035.00000
instant coffee / tea : --
jams / jellies : 5.0000025.00000
meat products : 2.0000010.00000
milk products : 7.0000035.00000
nut products : --
other grains : 5.0000025.00000
poultry : 2.0000010.00000
processed fruits : 7.0000035.00000
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : 5.0000025.00000
snack foods : 10.0000050.00000
soft candy : --
soups : 5.0000025.00000
sugar substitutes : --
sweet sauces : 5.0000025.00000
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
 
 
 
 [(2E)-3,7-dimethylocta-2,6-dienyl] pentanoate
(EINECS) number :233-869-1
chemidplus :010402478
EPA Substance Registry Services :10402-47-8
references :
 [(2E)-3,7-dimethylocta-2,6-dienyl] pentanoate
fl. number :09.150
jecfa number :1821
NIST Chemistry WebBook :67270613
pubchem :659524
other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
[(2E)-3,7-dimethylocta-2,6-dienyl] pentanoate
 geraniol valerate
 geranyl pentanoate
(E)-geranyl valerate
(E)-neryl valerate
 pentanoic acid (2E)-3,7-dimethyl-2,6-octadienyl ester
(E)-valeric acid 3,7-dimethyl-2,6-octadienyl ester
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
 allyl isononylate
 benzyl isobutyrate
 butyl angelate
 cassis buteneone
 citronellal diisotridecyl acetal
 citronellyl acetate
laevo-citronellyl acetate
 citronellyl anthranilate
 citronellyl hexanoate
(E)-citronellyl tiglate
beta-damascenone
delta-damascone
 dimethyl benzyl carbinyl acetate
 dimethyl octanyl acetate
 ethyl linalyl acetate
 ethyl nonanoate
 ethyl ortho-anisate
(E)-ethyl tiglate
 geraniol
 geranium cyclohexane
 geranyl butyrate
 geranyl isobutyrate
 geranyl octanoate
 geranyl propionate
 geranyl valerate
 hexyl phenyl acetate
 linalyl formate
 octyl formate
 phenethyl isobutyrate
 phenethyl isovalerate
 phenethyl propionate
 phenethyl valerate
 rhodinyl butyrate
 santalyl butyrate
(odor and/or flavor) used in :
 floral
 fruit
 orchid
 osmanthus
 rose
 sassafras
 tobacco tabac tabaco
natural occurrence in :
data pagegeranium leaf oil india @ 0.22%
data pagegeranium oil rwanda @ 0.18%
data pagegeranium petiole oil india @ 0.37%
data pagegeranium stem oil india @ 0.11%
sassafras leaves



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