geranyl 2-methyl butyrate
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IUPAC name :[(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate
InChI :InChI=1/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h8,10,14H,6-7,9,11H2,1-5H3/b13-10+
InChIKey :PEQMAZJTEUEQJP-JLHYYAGUBR
SMILES :CCC(C)C(=O)OC\C=C(/C)\CCC=C(C)C
cas number :68705-63-5
(EINECS) number :272-100-4
fema number :4122
jecfa number :1820
fl. number :09.382
molar refractivity :73.07 ± 0.3 cm3
parachor :617.8 ± 4.0 cm3
index of refraction :1.459 ± 0.02
surface tension :28.7 ± 3.0 dyne/cm
density :0.893 ± 0.06 g/cm3
polarizability :28.96 ± 0.5 10-24cm3
XlogP : 4.40
molecular weight : 238.3657400
formula :C15 H26 O2
NMR Predictor :Predict
 
 
IUPAC name :[(2Z)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate
InChI :InChI=1/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h8,10,14H,6-7,9,11H2,1-5H3/b13-10-
InChIKey :PEQMAZJTEUEQJP-RAXLEYEMBN
SMILES :CCC(C)C(=O)OCC=C(C)CCC=C(C)C
cas number :51117-19-2
(EINECS) number :256-994-3
molar refractivity :73.07 ± 0.3 cm3
parachor :617.8 ± 4.0 cm3
index of refraction :1.459 ± 0.02
surface tension :28.7 ± 3.0 dyne/cm
density :0.893 ± 0.06 g/cm3
polarizability :28.96 ± 0.5 10-24cm3
XlogP : 4.40
molecular weight : 238.3657400
formula :C15 H26 O2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Nanjing :Geranyl methyl ethyl acetate
Penta :geranyl-2-methylbutyrate
organoleptics :
odor strength :medium
odor description :
at 100.00 %.  		fruity apple rose
properties :
appearence :colorless clear liquid
assay : 95.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.88700 to 0.89700 @ 25.00 °C.
pounds per gallon - calc. : 7.381 to 7.464
refractive index :1.43900 to 1.44300 @ 20.00 °C.
boiling point : 312.00 to 313.00 °C. @ 760.00 mm Hg
flash point : 194.00  °F.  TCC  ( 90.00 °C. )
logP (o/w) : 5.51
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) :1.10 (μg/capita/day)
 
recommendation for geranyl 2-methyl butyrate usage levels up to :
  8.0000 % 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
EPA Chem. Sub. Inventory : Yes
 
 
 
 [(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate
(EINECS) number :272-100-4
chemidplus :068705635
EPA Substance Registry Services :68705-63-5
 
 
 [(2Z)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate
(EINECS) number :256-994-3
chemidplus :051117192
EPA Substance Registry Services :51117-19-2
references :
 [(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate
fl. number :09.382
jecfa number :1820
pubchem :688630
 [(2Z)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate
NIST Chemistry WebBook :3942404671
pubchem :748511
other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 dimethyl octa-2,6-dienyl 2-methyl butyrate
(E)-3,7-dimethyl octa-2,6-dienyl 2-methyl butyrate
 dimethyl-2,6-octadienyl 2-methyl butanoic acid
(2E)-3,7-dimethyl-2,6-octadienyl 2-methyl butanoic acid ester
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate
(E)-geranyl 2-methylbutyrate
 geranyl methyl ethyl acetate
2-methyl butanoic acid (2E)-3,7-dimethyl-2,6-octadienyl ester
(E)-neryl 2-methyl butyrate
(E)-neryl 2-methylbutyrate
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
 allyl heptanoate
 allyl isononylate
 allyl propionate
 amyl 2-methyl butyrate
 amyl isobutyrate
 amyl isovalerate
isoamyl valerate
 apple ketal
 apple notes
 benzyl isobutyrate
 benzyl isovalerate
 benzyl propionate
 butyl angelate
 butyl heptanoate
 butyl isovalerate
isobutyl isovalerate
 cassis buteneone
 citronellal diisotridecyl acetal
 citronellyl acetate
laevo-citronellyl acetate
 citronellyl anthranilate
 citronellyl hexanoate
(E)-citronellyl tiglate
 cyclohexyl butyrate
 cyclohexyl isovalerate
beta-damascenone
(E)-alpha-damascone
(Z)-alpha-damascone
alpha-damascone
delta-damascone
gamma-damascone
3-decen-2-one
 diethyl 1-malate
 dimethyl benzyl carbinyl acetate
 dimethyl octanyl acetate
 ethyl (E,Z)-2,4-decadienoate
 ethyl 2-methyl butyrate
 ethyl 3-methyl valerate
 ethyl decanoate
 ethyl isovalerate
 ethyl linalyl acetate
 ethyl methyl mercaptopropionate
 ethyl nonanoate
 ethyl ortho-anisate
(E)-ethyl tiglate
 ethyl valerate
 fruity ketal
 galbanum ketone
 geraniol
 geranium cyclohexane
 geranyl butyrate
 geranyl isobutyrate
 geranyl isovalerate
 geranyl methyl ethyl acetate
 geranyl octanoate
 geranyl propionate
 geranyl valerate
 heptyl 2-methyl butyrate
 hexanal diethyl acetal
(Z)-3-hexen-1-al diethyl acetal
(E)-2-hexen-1-al dimethyl acetal
(Z)-3-hexen-1-al dimethyl acetal
(Z)-3-hexen-1-yl 2-methyl butyrate
3-hexen-1-yl 2-methyl butyrate
(Z)-3-hexen-1-yl acetate
(Z)-3-hexen-1-yl butyrate
(Z)-3-hexen-1-yl isobutyrate
(E)-2-hexen-1-yl propionate
(E)-2-hexen-1-yl valerate
(Z)-3-hexen-1-yl valerate
 hexyl 2-methyl butyrate
 hexyl butyrate
 hexyl formate
 hexyl isobutyrate
 hexyl phenyl acetate
 linalyl formate
 marine formate
 methyl butyrate
 methyl citronellate
 methyl isovalerate
 methyl valerate
 nonyl isovalerate
 octyl formate
(E)-2-penten-1-al
 phenethyl isobutyrate
 phenethyl isovalerate
 phenethyl propionate
 phenethyl valerate
 pineapple heptadienone 10%
isopropyl isobutyrate
 propyl isovalerate
isopropyl isovalerate
 propyl tiglate
 rhodinyl butyrate
 santalyl butyrate
(odor and/or flavor) used in :
 apple
 apricot
 chypre
 fern fougere
 peach
 peony
 pineapple
 raspberry
 rose
 rose wild rose
natural occurrence in :
found in nature



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