isobornyl isobutyrate
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IUPAC name :[(1R,4R,6R)-1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl] 2-methylpropanoate
InChI :InChI=1/C14H24O2/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4/h9-11H,6-8H2,1-5H3/t10-,11-,14+/m1/s1
InChIKey :KRKIAJBQOUBNSE-GYSYKLTIBX
SMILES :CC(C)C(=O)O[C@@H]1C[C@H]2CC[C@@]1(C2(C)C)C
cas number :85586-67-0
(EINECS) number :287-872-8
fema number :4146
jecfa number :1863
fl. number :09.584
molar refractivity :64.58 ± 0.4 cm3
parachor :543.7 ± 6.0 cm3
index of refraction :1.478 ± 0.03
surface tension :32.2 ± 5.0 dyne/cm
density :0.98 ± 0.1 g/cm3
polarizability :25.60 ± 0.5 10-24cm3
XlogP : 4.00
XlogP3 : 4.30
molecular weight : 224.3391600 (IUPAC)
formula :C14 H24 O2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
John D. Walsh :isoBornyl Isobutyrate
Nanjing :isobornyl isobutyrate
Penta :isobornyl isobutyrate
Ungerer :isoBornyl Iso Butyrate
Vigon :Isobornyl Isobutyrate
organoleptics :
odor type :balsamic
odor strength :medium
odor description :
at 100.00 %.  		fir needle fruity
properties :
appearence :colorless clear liquid
assay : 96.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.95500 to 0.96800 @ 25.00 °C.
pounds per gallon - calc. : 7.947 to 8.055
refractive index :1.45600 to 1.46600 @ 20.00 °C.
boiling point : 244.00 to 245.00 °C. @ 760.00 mm Hg
boiling point : 131.00 to 133.00 °C. @ 19.00 mm Hg
vapor pressure :0.03100 mm/Hg @ 25.00 °C.
flash point : 222.00  °F.  TCC  ( 105.56 °C. )
logP (o/w) : 4.48
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) :0.085 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :2300 (μg/person/day)
Threshold of concern :1800 (μg/person/day)
Structure Class :I
 
recommendation for isobornyl isobutyrate usage levels up to :
  4.0000 % 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) : --
beverages(alcoholic) : --
breakfast cereal : 5.0000025.00000
cheese : 7.0000035.00000
chewing gum : --
condiments / relishes : --
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 : --
granulated sugar : --
gravies : --
hard candy : 20.00000100.00000
imitation dairy : 7.0000035.00000
instant coffee / tea : --
jams / jellies : --
meat products : 5.0000025.00000
milk products : 7.0000035.00000
nut products : --
other grains : --
poultry : 2.0000010.00000
processed fruits : 7.0000035.00000
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : 5.0000025.00000
snack foods : --
soft candy : 20.00000100.00000
soups : 5.0000025.00000
sugar substitutes : --
sweet sauces : 5.0000025.00000
 
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFFA, 2002i).
Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0) : 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0) : 10.0000050.00000
Processed fruit (04.1) : 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : --
Confectionery (05.0) : 10.0000050.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 5.0000025.00000
Bakery wares (07.0) : 10.0000050.00000
Meat and meat products, including poultry and game (08.0) : 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 2.0000010.00000
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0) : 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : --
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : 10.0000050.00000
Ready-to-eat savouries (15.0) : 20.00000100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 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
 
 
 
 [(1R,4R,6R)-1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl] 2-methylpropanoate
(EINECS) number :287-872-8
chemidplus :085586670
EPA Substance Registry Services :85586-67-0
references :
 [(1R,4R,6R)-1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl] 2-methylpropanoate
fl. number :09.584
jecfa number :1863
pubchem :751769
other :
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
exo-1,7,7-trimethyl bicyclo(2.2.1)hept-2-yl isobutyrate
[(1R,4R,6R)-1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl] 2-methylpropanoate
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
 allyl 10-undecenoate
 allyl 3,5,5-trimethyl hexanoate
 allyl cinnamate
 allyl cyclohexyl acetate
 allyl cyclohexyl butyrate
 allyl cyclohexyl propionate
 allyl heptanoate
 allyl hexanoate
 allyl octanoate
 allyl sorbate
isoamyl 3-methyl thiopropionate
alpha-amyl cinnamyl acetate
 amyl hexanoate
 amyl propionate
 balsam fir oleoresin
 benzyl acetone
 benzyl ethyl ether
isobutyl 2-butenoate
 butyl benzoate
 butyl butyrate
isobutyl butyrate
isobutyl cinnamate
isobutyl hexanoate
isobutyl isobutyrate
 butyl isovalerate
 butyl valerate
T-cadinol
 camphene
(-)-camphene
(+)-camphene
 cinnamyl anthranilate
 cinnamyl butyrate
 cinnamyl formate
 cinnamyl isobutyrate
 cinnamyl propionate
 conifer acetate
 cyclohexyl hexanoate
 ethyl (Z)-4-octenoate
 ethyl 3-(2-furyl) propanoate
 ethyl 3-hexenoate
 ethyl 3-methyl valerate
 ethyl butyrate
 ethyl cinnamate
 ethyl cyclohexane propionate
 ethyl heptanoate
 ethyl hexanoate
 fenchyl acetate
 fir balsam absolute
 fir carboxylate
 fir needle oil
 fir needle oil canada
 fir needle oil terpeneless
 furfuryl valerate
 galbanum oxyacetate
3-hexen-1-yl 2-methyl butyrate
 hexyl cinnamate
 juniper berry oil
 longifolene
 methyl (Z)-4-octenoate
 methyl 2-hexenoate
 methyl 4-(methyl thio) butyrate
2-methyl butyl isovalerate
 methyl hexanoate
 methyl isovalerate
 methyl octenoate
 octyl benzoate
3-phenyl propyl isobutyrate
 phenyl salicylate
(Z)-2-pinanol
 pine needle absolute
 pineapple hydroxyhexanoate
 prenyl benzoate
 propyl 2-furan acrylate
isopropyl hexanoate
isopropyl isobutyrate
 propyl propionate
 santalyl butyrate
 sorbyl propionate
 spicy acetoacetate
 spruce needle absolute
 spruce oil
 terpinyl benzoate
 terpinyl butyrate
 tropical 3-thiobutyrate
(odor and/or flavor) used in :
 balsam
 fir
 herbal
 pine
 woody
natural occurrence in :
not found in nature



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