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
orders in chinese.
Penta :isobornyl isobutyrate
Ungerer :isoBornyl Iso Butyrate
Vigon :Isobornyl Isobutyrate
organoleptics :
odor type :balsamic
odor strength :medium
odor description:
at 100.00 %.  		balsam herbal fir needle spicy earthy woody
Luebke, William tgsc, (2009)
odor sample from :Vigon International, Inc.
substantivity :19 hour(s) at 100.00 %
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 :
Category :flavor and fragrance agents
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 fragrance usage levels up to :
  10.0000 % 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
potential blenders :    note
 allyl 10-undecenoateFL/FR
 allyl 3,5,5-trimethyl hexanoateFL/FR
 allyl cinnamateFL/FR
 allyl cyclohexyl acetateFL/FR
 allyl cyclohexyl butyrateFL/FR
 allyl cyclohexyl propionateFL/FR
 allyl heptanoateFL/FR
 allyl hexanoateFL/FR
 allyl octanoateFL/FR
 allyl sorbateFL/FR
isoamyl 3-methyl thiopropionateFL
alpha-amyl cinnamyl acetateFL/FR
 amyl hexanoateFL/FR
 amyl propionateFL/FR
 balsam fir oleoresinFL/FR
 benzyl acetoneFL/FR
 benzyl ethyl etherFL/FR
isobutyl 2-butenoateFL/FR
 butyl benzoateFL/FR
 butyl butyrateFL/FR
isobutyl butyrateFL/FR
isobutyl cinnamateFL/FR
isobutyl hexanoateFL/FR
isobutyl isobutyrateFL/FR
 butyl isovalerateFL/FR
 butyl valerateFL/FR
T-cadinol 
 campheneFL/FR
(-)-campheneFL/FR
(+)-campheneFL/FR
 cinnamyl anthranilateFR
 cinnamyl butyrateFL/FR
 cinnamyl formateFL/FR
 cinnamyl isobutyrateFL/FR
 cinnamyl propionateFL/FR
 conifer acetateFL/FR
 cyclohexyl hexanoateFL/FR
 ethyl (Z)-4-octenoateFL/FR
 ethyl 3-(2-furyl) propanoateFL
 ethyl 3-hexenoateFL/FR
 ethyl 3-methyl valerateFL/FR
 ethyl butyrateFL/FR
 ethyl cinnamateFL/FR
 ethyl cyclohexane propionateFL/FR
 ethyl heptanoateFL/FR
 ethyl hexanoateFL/FR
 fenchyl acetateFL/FR
 fir balsam absoluteFR
 fir carboxylateFR
 fir needle oilFL/FR
 fir needle oil canadaFL/FR
 fir needle oil terpenelessFL/FR
 furfuryl valerateFL
 galbanum oxyacetateFR
3-hexen-1-yl 2-methyl butyrateFL/FR
 hexyl cinnamate 
 juniper berry oilFL/FR
 longifoleneFL/FR
 methyl (Z)-4-octenoateFL/FR
 methyl 2-hexenoateFL/FR
 methyl 4-(methyl thio) butyrateFL
2-methyl butyl isovalerateFL/FR
 methyl hexanoateFL/FR
 methyl isovalerateFL/FR
 methyl octenoateFL/FR
 octyl benzoateFR
3-phenyl propyl isobutyrateFL/FR
 phenyl salicylateFR
(Z)-2-pinanolFR
 pine needle absoluteFL/FR
 pineapple hydroxyhexanoateFL/FR
 prenyl benzoateFL/FR
 propyl 2-furan acrylateFL/FR
isopropyl hexanoateFL/FR
isopropyl isobutyrateFL/FR
 propyl propionateFL/FR
 santalyl butyrateFL/FR
 sorbyl propionateFL/FR
 spicy acetoacetateFL/FR
 spruce needle absoluteFL/FR
 spruce oilFL/FR
 terpinyl benzoateFR
 terpinyl butyrateFL/FR
 tropical 3-thiobutyrateFL/FR
potential uses :
 balsam
 fir
 herbal
 pine
 woody
natural occurrence in :    note
 not found in nature  

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