verbenone
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Right Click Picture For More Options. (Safari 1.2 (v125) Compatible).
 
IUPAC name :(1R,5R)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-4-one
InChI :InChI=1/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m1/s1
InChIKey :DCSCXTJOXBUFGB-SFYZADRCBG
SMILES :CC1=CC(=O)[C@@H]2C[C@H]1C2(C)C
cas number :80-57-9
(EINECS) number :201-292-4
fema number :4216
coe number :11186
jecfa number :1870
fl. number :07.196
molar refractivity :44.09 ± 0.3 cm3
parachor :352.7 ± 6.0 cm3
index of refraction :1.494 ± 0.02
surface tension :29.4 ± 3.0 dyne/cm
density :0.992 ± 0.06 g/cm3
polarizability :17.48 ± 0.5 10-24cm3
XlogP : 1.80
molecular weight : 150.2175600 (IUPAC)
formula :C10 H14 O
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Nanjing :4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
organoleptics :
odor type :camphoreous
odor strength :medium
odor description :
at 100.00 %.  		camphor menthol celery
properties :
appearence :colorless to yellow clear viscous liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.97500 to 0.98100 @ 25.00 °C.
pounds per gallon - calc. : 8.113 to 8.163
refractive index :1.49200 to 1.49800 @ 20.00 °C.
melting point : 43.70 °C. @ 0.00 mm Hg
boiling point : 103.00 to 104.00 °C. @ 16.00 mm Hg
boiling point : 89.00 to 90.00 °C. @ 12.00 mm Hg
flash point : 185.00  °F.  TCC  ( 85.00 °C. )
logP (o/w) : 1.97
safety :
most important hazard(s) :Xn - Harmful.
  R 22 - Harmful if swallowed.
R 43 - May cause sensitisation by skin contact.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves and eye/face protection.
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) :15.00 (μg/capita/day)
 
recommendation for verbenone 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 : 5.0000025.00000
beverages(nonalcoholic) : --
beverages(alcoholic) : --
breakfast cereal : 2.0000010.00000
cheese : 3.0000015.00000
chewing gum : --
condiments / relishes : 2.0000010.00000
confectionery froastings : 4.0000020.00000
egg products : --
fats / oils : 2.0000010.00000
fish products : 1.000005.00000
frozen dairy : 3.0000015.00000
fruit ices : 3.0000015.00000
gelatins / puddings : --
granulated sugar : --
gravies : --
hard candy : 5.0000025.00000
imitation dairy : 3.0000015.00000
instant coffee / tea : --
jams / jellies : --
meat products : 1.000005.00000
milk products : 3.0000015.00000
nut products : --
other grains : --
poultry : 1.000005.00000
processed fruits : 2.0000010.00000
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : 2.0000010.00000
snack foods : --
soft candy : 5.0000025.00000
soups : 2.0000010.00000
sugar substitutes : --
sweet sauces : 2.0000010.00000
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
Toxicology Citations :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 (1R,5R)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-4-one
(EINECS) number :201-292-4
chemidplus :000080579
EPA Substance Registry Services :80-57-9
references :
 (1R,5R)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-4-one
fl. number :07.196
jecfa number :1870
NIST Chemistry WebBook :80579
pubchem :207756
other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 pin-2-en-4-one
4,6,6-trimethyl bicyclo(3.1.1)hept-3-en-2-one
(1R,5R)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-4-one
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
 amber dodecane
 angelica root oil
3-benzylidene-2-butanone
 bornyl isobutyrate
isobutyl angelate
isobutyl benzyl carbinol
3-butyl phthalide
3-butylidene phthalide
 butyrophenone
 cajuput oil vietnam
 camphenilone
(±)-camphor
dextro-camphor
 camphor oil
 celery ketone
 celery leaf oil
 celery seed oil
 celery seed oil CO2 extract
 celery seed oleoresin
 celery undecene
beta-homocyclocitral
 cyclopentyl mercaptan
 epoxyoxophorone
 fenchone
dextro-fenchone
laevo-fenchone
 fenchyl alcohol
 fenugreek absolute
 feverfew leaf oil belgium
 galangal root oil
 geranic oxide
 herbal ethanone
 hexahydrofarnesyl acetone
 hinoki leaf oil
6-hydroxydihydrotheaspirane (mixture of isomers)
(Z)-jasmone
isojasmone
 laurel bark oil
 laurel leaf absolute
 laurel leaf concrete
 laurel leaf oil
 laurel leaf oil turkey
 laurel stem oil
 lavender oil spike france
 lavender oil spike spain
 lavender spike absolute
 lovage herb oil
 lovage oleoresin
 lovage root absolute
 lovage root oil
3-methyl cyclohexanone
2-methyl-3-butanone
 niaouli oil
 patchouli indene
2-pentadecanone
alpha-pinene
3-propylidene phthalide
 rosemary absolute
 rosemary oil egypt
 sugandha kokila berry oil
 verbenone
 whiskey lactone
 yarrow oil
(odor and/or flavor) used in :
 green
 incense
 juniper
 olibanum frankincense
 oriental
 raspberry
 vervain
natural occurrence in :
data pageartemisia diffusa krasch. ex poljak oil iran @ 13.00%
data pagecascarilla bark oil @ 0.11%
data pagecistus oil @ 0.3%
data pagecornmint oil india @ 0.03%
data pagecypress cone oil egypt @ 0.9%
data pageechinophora cinerea oil iran @ 0.10%
data pageeucalyptus globulus pseudoglobulus oil @ 0.18%
data pagehinoki leaf oil @ 0.89%
data pagehinoki root oil @ 2.44%
data pagehinoki wood oil @ 0.29%
data pagelabdanum leaf oil @ 0.30%
data pagelabdanum oil @ 0.19%
data pagelaurel leaf oil turkey @ <0.10%
data pagelaurel leaf oil turkey @ 0.70-1.90%
data pagelaurel leaf oil turkey @ 1.10-1.20%
data pagelavender oil spike spain @ 0.12%
data pagelime oil CO2 extract mexico @ 0.60%
data pagemangrove bark red oil cuba @ trace%
data pagemastic oil @ 0.12%
data pagenepeta racemosa lam. oil iran @ 0.30%
data pagepatchouli oil china @ 0.02%
data pagerosemary oil CO2 extract @ 8.36%
data pagerosemary oil corsica @ 10.70%
data pagerosemary oil egypt @ 12.33%
data pagerosemary oil france @ 1.03-5.08%
data pagerosemary oil morocco @ 0.00-0.46%
data pagerosemary oil spain @ 6.3%
data pagetagete oil CO2 extract @ 0.05%
turpentine oil
verbena oil
data pagewormwood oil cuba @ 2.47%
data pagewormwood oil italy @ trace%
data pageyarrow oil greece @ 0.20%



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