bornyl acetate
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IUPAC name :(1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl) acetate
InChI :InChI=1/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3
InChIKey :KGEKLUUHTZCSIP-UHFFFAOYAS
SMILES :CC(=O)OC1CC2CCC1(C2(C)C)C
cas number :76-49-3
(EINECS) number :200-964-4
fema number :2159
coe number :207
jecfa number :1387
fl. number :09.017
molar refractivity :55.34 ± 0.4 cm3
parachor :465.6 ± 6.0 cm3
index of refraction :1.480 ± 0.03
surface tension :32.6 ± 5.0 dyne/cm
density :1.00 ± 0.1 g/cm3
polarizability :21.94 ± 0.5 10-24cm3
XlogP : 3.50
XlogP3 : 3.30
molecular weight : 196.2860000 (IUPAC)
formula :C12 H20 O2
BioActivity Analysis :476990
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :172.515

Suppliers :
Inoue :BORNYL ACETATE
Moellhausen :bornyl acetate
30-50% min. nature identical kosher
Nanjing :bornyl acetate
Sigma-Aldrich-SAFC :Bornyl acetate
≥97%
Takasago :Bornyl Acetate
≥85% as Isobornyl and Bornyl acetates
Odor:  Sweet herbaceous-piney

organoleptics :
odor type :balsamic
odor strength :medium
odor description :
at 100.00 %.  
woody pine herbal cedar spice

properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.98100 to 0.98500 @ 25.00 °C.
pounds per gallon - calc. : 8.163 to 8.196
refractive index :1.46200 to 1.46600 @ 20.00 °C.
melting point : 26.00 to 29.00 °C. @ 760.00 mm Hg
boiling point : 228.00 to 231.00 °C. @ 760.00 mm Hg
congealing point :25.10 °C.
acid value : 1.00  max.  KOH/g
vapor pressure :0.22800 mm/Hg @ 25.00 °C.
flash point : 192.00  °F.  TCC  ( 88.89 °C. )
logP (o/w) : 3.86

safety :
most important hazard(s) :Xi - Irritant
  R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, 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) :18.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :3.00 (μg/capita/day)
Structure Class :I
 
recommendation for bornyl acetate usage levels up to :
  9.0000 % in the fragrance concentrate.
recommendation for bornyl acetate usage levels up to :
  10.0000 ppm in the flavor.

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
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :1
 
 
 
 (1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl) acetate
(EINECS) number :200-964-4
chemidplus :000076493
EPA Substance Registry Services :76-49-3
dtp/nci :407158

references :
 (1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl) acetate
fl. number :09.017
jecfa number :1387
NIST Chemistry WebBook :951278872
pubchem :149397

other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 borneol acetate
 bornyl acetic ether
 bornyl ethanoate
endo-2-camphanol acetate
endo-2-camphanyl acetate
endo-2-camphanyl ethanoate
endo-1,7,7-trimethyl bicyclo(2.2.1)hept-2-yl acetate
(1R,2S,4R)-rel-1,7,7-trimethyl bicyclo(2.2.1)heptan-2-ol acetate
(1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl) acetate

soluble in :
 alcohol
 dipropylene glycol
 water, 23.2 mg/L @ 25C

insoluble in :
 water

stability :
 bath foam
 cream
 non-discoloring in most media
 soap

(odor and/or flavor) blends with :
 allyl butyrate
 amber carane
 amber decane
 amber decatriene
 ambrene acetal
 ambroxide
 amyris acetate
 anise indene
 atractylis root oil
3-benzyl-4-heptanone
 bois de rose oil
 borneol
laevo-borneol
laevo-bornyl acetate
isobornyl methyl ether
isobutyl furyl propionate
 butyl isobutyrate
 camphene
 caryophyllene
beta-caryophyllene
isocaryophyllene
alpha-caryophyllene alcohol
 caryophyllene alcohol acetate
beta-caryophyllene oxide
 cedanol
 cedar cyclododecatriene
 cedarleaf oil western red
 cedarwood oil atlanta
 cedarwood oil atlas
 cedarwood oil himalaya
 cedarwood oil port orford
 cedarwood oil texas
 cedarwood oil virginia
 cedralone
 cedrela wood oil
alpha-cedrene
 cedrenol
 cedrenyl acetate
 cedrol
 cedryl acetate
 cherry pentenoate
 cinnamon acrolein
 cinnamon leaf oil
 cistus oil
alpha-copaene
 coranol
 cubeb oil
isocyclocitral
para-cymene
 cypress oil
 dihydrojasmone
 dihydrolinalool
3,6-dimethyl-3-octanol
(E+Z)-4,8-dimethyl-3,7-nonadien-2-ol
 elemi oil
 ethyl (E)-2-octenoate
 ethyl levulinate
 ethyl linalool
 ethyl linalyl acetal
 ethyl linalyl acetate
 ethyl linalyl ether
 fenchyl alcohol
 frankincense absolute
(E)-germacrene D
 ginger oleoresin
 guaiacwood oil
 guaiyl acetate
 gurjun balsam
 hemlock western oil
 hibawood oil
 ho leaf oil
 ho wood oil
 huon pine wood oil
6-hydroxydihydrotheaspirane (mixture of isomers)
(Z)-jasmone
 juniper berry oleoresin
laevo-limonene
 linalool
dextro-linalool
laevo-linalool
 linalool oxide
 linalyl anthranilate
 marine formate
 methyl hexyl ketone
para-methyl hydratropaldehyde
1-methyl pyrrole
4-methyl-2,6-dimethoxyphenol
 mimosa absolute
gamma-muurolene
 myrtenol
 myrtenyl formate
 myrtenyl isobutyrate
 nopyl acetate
 nopyl aldehyde
 octanal diethyl acetal
3-octanol
 octyl phenyl acetate
 opoponax absolute
 origanum vulgare l. ssp. vulgare oil himalaya
 parsley seed oil
 patchouli indene
 pepper oleoresin white
 petitgrain bigarade oil
(Z)-2-pinanol
 pine needle oil dwarf
 pine needle oil scotch siberia
 pineapple heptadienone 10%
(+)-beta-pinene
laevo-beta-pinene
 pinocarveol
 pinus sylvestris l. needle oil estonia
 pinus sylvestris l. needle oil yugoslavia
 polylimonene
4-isopropyl-2-cyclohexenone
 rhubarb oxirane
 sabinene
 salvia atropatana bunge oil iran
 spicy pentanone
 spikenard oil
 spruce oil
 sugi wood oil
 tansy flower oil canada
 tansy flower oil dutch
 tansy leaf oil dutch
 tansy oil
 terpinolene
 tetrahydrolinalool
 theaspirane
 thyme oil wild or creeping
 tricyclo(5.2.1.02,6)dec-3-enyl acetate
 tricyclodecenyl acetate
 vanillin propylene glycol acetal
 woody acetate
 woody dodecane
 woody ether
 woody ketone
 zedoary bark oil

(odor and/or flavor) used in :
 castoreum
 fir
 fir balsam
 fir needle
 gin
 herbal
 mango
 orris iris
 pine
 spice
 woody

natural occurrence in :
data pagealpinia galanga oil @ 2.50%
data pageangelica root oil @ 1.78%
data pageangelica seed oil @ 0.30%
data pageangelica seed oil CO2 extract @ 1.80%
data pagearmoise oil morocco @ 0.1%
data pageartemisia deserti krasch. oil iran @ 0.80%
data pageartemisia diffusa krasch. ex poljak oil iran @ 2.00%
data pageartemisia gypsacea krasch. oil iran @ 4.30%
data pagebasil oil sweet poland @ 0.67%
data pagebasil oil var. glabratum turkey @ 1.08%
data pagebergamot oil @ 0.010-0.037%
data pageblood orange oil (citrus sinensis l. var. sanguinello) italy @ 0.013%
data pageblood orange oil (citrus sinensis l. var. tarocco) italy @ 0.015%
data pageblood orange oil italy @ 0.016%
data pagecalamus leaf oil @ 0.25%
data pagecalamus root oil @ 0.04%
data pagecalamus root oil mongolia @ 4.60%
data pagecassis bud oil @ 0.00-2.00%
data pagecedarleaf oil canada @ 1.20-2.20%
data pagechamomile oil morocco @ 2.20%
data pagechampaca concrete @ 0.03%
data pagecistus oil @ 1.7%
data pagecitronella oil ceylon @ 0.42%
data pagecitronella oil zimbabwe @ 0.54%
data pageclary sage oil france @ trace%
data pageclary sage oil greece @ trace%
data pageclary sage oil spain @ 1.11%
data pagecostmary oil @ 0.46%
data pagecroton cajucara benth. leaf oil brazil @ trace%
data pagecroton flavens l. (welensali) leaf oil curacao @ 0.20%
data pagecumin seed oil turkey @ 0.2%
data pagecurry fruit oil india @ 0.40%
data pagecurry leaf oil india @ 0.70%
data pagecypress cone oil egypt @ 0.4%
data pagecypress oil @ trace-0.13%
data pagedill weed oil reunion @ 0.10%
data pageerigeron graveolens l. oil iran @ 6.80%
data pagefeatherfew leaf oil @ 1.90%
data pagefeverfew flower oil @ 0.7%
data pagefeverfew leaf oil belgium @ 0.7%
data pagefir needle oil canada @ 4.89-16.22%
data pagefir needle oil siberia @ 30.96%
data pagefrankincense oil somalia @ 1.10%
data pagegalangal root oil @ 0.50%
data pageginger root oil china @ 0.23%
data pagehinoki leaf oil @ 7.15%
data pagehinoki root oil @ 0.65%
data pagehinoki wood oil @ 0.40%
data pageho leaf oil @ 0.18%
data pagejuniper berry oil @ 0.40%
data pagejuniper branch oil @ 0.15%
data pagejuniper needle oil @ 0.40%
data pagekachur oil @ 0.30%
data pagekewda oil @ trace-0.46%
data pagelabdanum leaf oil @ 3.10%
data pagelabdanum oil @ 2.40%
data pagelaurel leaf oil turkey @ 0.70%
data pagelaurel leaf oil turkey @ trace-0.10%
data pagelaurel leaf oil turkey @ trace-0.30%
data pagelavandin oil grosso @ 0.24%
data pagelavandin water (lavandula hydrida) @ 0.09%
data pagelavender oil france @ 0.06%
data pagelavender oil spike spain @ 0.10%
data pagelavender spike water @ 0.06%
data pagelavender water bulgaria @ 0.20%
data pagelayana oil kenya @ 0.23%
data pagelayana oil wild zimbabwe @ 0.30-1.50%
data pagelayana oil zimbabwe @ 0.5%
data pagelime oil distilled peru @ 0.02%
data pagelime oil expressed florida @ trace%
data pagelovage flower oil @ 0.42%
data pagelovage leaf oil @ 0.38%
data pagelovage root oil @ 0.26%
data pagelovage seed oil @ 0.70%
data pagemace oil east india @ 0.09%
data pagemarjoram oil sweet cuba @ 0.49%
data pagemarjoram oil sweet cyprus @ 0.10-0.90%
data pagemarjoram oil sweet morocco @ 2.17%
data pagemarsypianthes chamaedrys (vahl) kuntze oil brazil @ 0.30%
data pagemastic oil @ 0.10%
data pagemikan peel oil @ trace%
data pagenutmeg oil india @ 0.11%
data pageorange peel oil sweet c.p. blond italy @ 0.012%
data pageorange peel oil sweet c.p. blond italy @ 0.014%
data pageorange peel oil sweet c.p. blond italy @ 0.016%
data pageorange peel oil sweet c.p. blond italy @ 0.026%
data pageorange peel oil sweet c.p. blond italy @ 0.040%
data pageoriganum oil greece @ trace%
data pageosmanthus absolute @ 0.16%
data pageotanthus maritimus (l.) hoffmans oil greece @ 1.30%
data pageparsley leaf oil @ 0.02%
data pagepeppermint oil CO2 extract @ 0.20%
data pagepine needle oil dwarf @ 0.43%
data pagepine needle oil scotch siberia @ 1.1-3.2%
data pagepinus laricio poiret cone oil italy @ 1.80%
data pagepinus sylvestris l. needle oil estonia @ 1.80%
data pagerosemary oil china @ 0.83%
data pagerosemary oil corsica @ 8.70%
data pagerosemary oil egypt @ 7.59%
data pagerosemary oil france @ 1.19-14.32%
data pagerosemary oil morocco @ 0.12-0.86%
data pagerosemary oil spain @ 1.4%
data pagerosemary oil turkey @ 1.64%
data pagesage oil albania @ 5.00%
data pagesage oil dalmatian @ 0.10%
data pagesage oil england @ 1.30%
data pagesage oil germany @ 2.41%
data pagesage oil hydrodistillation france @ 2.00%
data pagesage oil lithuania @ 1.34%
data pagesage oil reunion @ 0.40%
data pagesage oil sardinia @ 1.50%
data pagesage oil spain @ 0.8-4.9%
data pagesage oil spain @ 1.1%
data pagesage oil spain @ 1.40%
data pagesnake root oil canada @ 1.50%
data pagetagete flower oil rwanda @ trace%
data pagetagete oil rwanda @ trace%
data pagetansy flower oil dutch @ 1.00%
data pagetansy leaf oil dutch @ 0.90%
data pagetaxodium distichum (l.) richard branch oil italy @ 5.60%
data pagetaxodium distichum (l.) richard cone oil italy @ 1.00%
data pagetaxodium distichum (l.) richard leaf oil italy @ 1.50%
data pagethyme oil portuguese @ trace%
data pagethyme oil red CO2 extract @ 0.37%
data pagethyme oil red spain @ 0.04-0.07%
data pagethyme oil wild or creeping finland @ 3.50%
data pagevalerian root oil @ 2.3-33.5%
data pagevalerian root oil china @ 46.22%
data pagevalerian root oil CO2 extract china @ 36.07%
data pagewormwood oil cuba @ 23.02%
data pagewormwood oil italy @ trace%
data pageyarrow leaf oil @ 4.00%
data pageyarrow oil @ 0.60%
data pageyarrow oil hungary @ 0.80%



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