vetiverol
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IUPAC name :4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-ol
InChI :InChI=1/C15H24O/c1-9(2)12-7-14-10(3)5-13(16)6-11(4)15(14)8-12/h5,11,13-16H,6-8H2,1-4H3
InChIKey :INIOTLARNNSXAE-UHFFFAOYAO
SMILES :CC1CC(C=C(C2C1CC(=C(C)C)C2)C)O
cas number :89-88-3
(EINECS) number :201-949-5
fema number :4217
coe number :10321
jecfa flavoring :1866
fl. number :02.214
molar refractivity :68.25 ± 0.3 cm3
parachor :544.7 ± 6.0 cm3
index of refraction :1.509 ± 0.02
surface tension :32.2 ± 3.0 dyne/cm
density :0.964 ± 0.06 g/cm3
polarizability :27.05 ± 0.5 10-24cm3
XlogP : 3.60
XlogP3-AA : 3.30
molecular weight : 220.3504600 (IUPAC) (PT) (112)
formula :C15 H24 O
NMR Predictor :Predict
 

 
IUPAC name :(5R,6R)-6,10-dimethyl-3-propan-2-ylidenespiro[4.5]dec-9-en-8-ol
InChIKey :XCEXBRKEGXBUJE-ATFAPYMMBY
cas number :68129-81-7
(EINECS) number :268-578-9
molar refractivity :68.04 ± 0.4 cm3
parachor :545.0 ± 6.0 cm3
index of refraction :1.519 ± 0.03
surface tension :35.1 ± 5.0 dyne/cm
density :0.98 ± 0.1 g/cm3
polarizability :26.97 ± 0.5 10-24cm3
XlogP : 3.60
XlogP3-AA : 3.30
molecular weight : 220.3504600 (IUPAC) (PT) (112)
formula :C15 H24 O
 

 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Berje :Vetyverol
Fleurchem :vetiverol
Global Essence :VETIVEROL HAITI
Mane :vetiverol
(ex Vetyver)
Penta :vetiverol

organoleptics :
odor type :woody
odor strength :medium
odor description:
at 100.00 %.  
sweet balsam woody root sandalwood
Luebke, William tgsc, (1986)
odor sample from :International Flavors & Fragrances Inc.
substantivity :341 hour(s) at 100.00 %

properties :
appearence :yellow to pale green clear viscous liquid
Food Chemicals Codex Listed :No
specific gravity :0.98400 to 1.00400 @ 25.00 °C.
pounds per gallon - calc. : 8.188 to 8.354
refractive index :1.52100 to 1.52700 @ 20.00 °C.
flash point :> 212.00  °F.  TCC  ( > 100.00 °C. )
logP (o/w) : 4.84

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) :0.011 (μg/capita/day)
Structure Class :I
 
recommendation for vetiverol 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

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
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 
4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-ol
(EINECS) number :201-949-5
chemidplus :000089883
EPA Substance Registry Services :89-88-3
 
 
 
(5R,6R)-6,10-dimethyl-3-propan-2-ylidenespiro[4.5]dec-9-en-8-ol
(EINECS) number :268-578-9
chemidplus :068129817
EPA Substance Registry Services :68129-81-7

references :
 
4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-ol
fl. number :02.214
jecfa flavoring :1866
pubchem :678975
 
(5R,6R)-6,10-dimethyl-3-propan-2-ylidenespiro[4.5]dec-9-en-8-ol
pubchem :3887857

Cosmetics :
Cosmetic uses : perfuming agents

other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
RIFM :listed
FMA :listed
synonyms :
4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-ol
(5R,6R)-6,10-dimethyl-3-propan-2-ylidenespiro[4.5]dec-9-en-8-ol
1,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene-4,8-dimethyl azulen-6-ol
1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methyl ethylidene)-6-azulenol
 octahydro-7,7-dimethyl-8-methylene-1H-3alpha,6-methanozulene-3-methanol

soluble in :
 alcohol
 water, 9.203 mg/L @ 25C

insoluble in :
 water

stability :
 non-discoloring in most media

potential blenders :    note
 allspice oilFL/FR
 amber carbinolFR
 ambrette seed oilFL/FR
 ambroxanFL/FR
isoamyl benzoateFL/FR
alpha-amyl cinnamaldehydeFL/FR
isoamyl phenyl acetateFL/FR
isoamyl salicylateFL/FR
 amyris wood oilFL/FR
 angelica root oilFL/FR
para-anisaldehydeFL/FR
para-anisyl alcoholFL/FR
 beeswax absoluteFL/FR
 benzoin resinoid siamFL/FR
 benzyl benzoateFL/FR
 benzyl cinnamateFL/FR
 benzyl isoeugenolFL/FR
 benzyl salicylateFL/FR
 bergamot oil bergaptene reduced italyFL/FR
 bois de rose oil brazilFL/FR
isobornyl acetateFL/FR
laevo-bornyl acetateFL/FR
isobutyl cinnamateFL/FR
isobutyl quinolineFR
 carnation absoluteFR
 cassia bark oil chinaFL/FR
 chamomile flower oil romanFL/FR
 cinnamyl acetateFL/FR
 cinnamyl alcoholFL/FR
 cistus oilFL/FR
 citronellolFL/FR
 clary sage oil franceFL/FR
 clove bud oilFL/FR
 clover nitrileFR
 coriander seed oilFL/FR
 coumarinFR
 cyclamen aldehydeFL/FR
gamma-decalactoneFL/FR
 decyl acetateFL/FR
 dimethyl benzyl carbinolFL/FR
 dimethyl benzyl carbinyl acetateFL/FR
 dimethyl benzyl carbinyl isobutyrateFR
para-dimethyl hydroquinoneFL/FR
 dodecanal (aldehyde C-12 lauric)FL/FR
 dodecanolFL/FR
 ethyl cinnamateFL/FR
 ethyl laurateFL/FR
 ethyl maltolFL/FR
 ethyl vanillinFL/FR
 eugenolFL/FR
 fir balsam absoluteFR
 floral pyranolFR
 frankincense oilFL/FR
 geraniolFL/FR
(E)-geranyl acetoneFL/FR
 guaiacwood oilFL/FR
 gurjun balsam oilFR
 hay absoluteFR
 heliotropinFL/FR
 heliotropyl diethyl acetalFR
(Z)-3-hexen-1-yl benzoateFL/FR
(Z)-3-hexen-1-yl salicylateFL/FR
alpha-hexyl cinnamaldehydeFL/FR
 ho leaf oilFR
 hyacinth etherFR
 hydroxycitronellalFL/FR
 labdanum resinoidFR
 leerallFR
 linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl acetateFL/FR
 marine pyridineFR
 methyl (E)-cinnamateFL/FR
para-methyl acetophenoneFL/FR
 methyl cedryl ketoneFL/FR
 methyl dihydrojasmonateFL/FR
 methyl isoeugenolFL/FR
 mimosa absolute franceFL/FR
 muguet carboxaldehydeFR
 musk ambretteCS
 nerolFL/FR
 nonanal (aldehyde C-9)FL/FR
 oakmoss absoluteFL/FR
 ocean propanalFL/FR
 orangeflower absolute moroccoFL/FR
 patchouli ethanoneFR
 patchouli oilFL/FR
 pepper oil blackFL/FR
 phenethyl acetateFL/FR
 phenethyl alcoholFL/FR
 phenethyl phenyl acetateFL/FR
 phenethyl salicylateFL/FR
 phenyl acetaldehyde dimethyl acetalFL/FR
3-phenyl propionaldehydeFL/FR
3-phenyl propyl alcoholFL/FR
 raspberry ketoneFL/FR
 rhodinolFL/FR
 rose butanoateFL/FR
 sandalwood oil east indianFL/FR
 santallFR
alpha-terpineolFL/FR
 tetrahydrolinaloolFL/FR
 tobacco dodecaneFR
 tonka bean absoluteFR
gamma-undecalactone (aldehyde C-14)FL/FR
10-undecen-1-al (aldehyde C-11 undecylenic)FL/FR
 vanilla absolute 100%FL/FR
 vanillyl acetateFL/FR
 verymossFR
 violet methyl carbonateFR
 woody acetateFR
 woody amyleneFR
 woody propanolFR

potential uses :
 acacia cassie farnesianaFR
 amberFR
 amyrisFL/FR
 animalFR
 armoiseFR
 ash mountain ash blossom 
 azaleaFR
 balsamFR
 bark 
 bayberryFR
 bean locust bean 
 beeswax cire d'abeilleFL/FR
 boroniaFR
 boxwoodberry 
 burberry 
 cabreuvaFR
 carnation dianthus oeilletFR
 cassiaFR
 cassia blossom 
 castoreumFR
 cedar forestFR
 cedarleafFL/FR
 chanel #5 
 chypreFR
 clove blossom 
 coconutFR
 coronillaFR
 cortex 
 costusFL
 daphneFR
 deertongueFR
 earth humusFR
 fantasy blends 
 fenugreekFL/FR
 fern fougereFR
 figFR
 fir balsamFR
 floralFR
 flouveFR
 flouve blossom 
 forestFR
 galbanumFL/FR
 genet genista broomFR
 ginger whiteFR
 grass 
 grass sweetFR
 guaiacwoodFL/FR
 habubaFR
 hawthornFR
 heatherFR
 hugonia 
 immortelle helichrysum everlastingFL/FR
 incenseFR
 iris blossom 
 jonquil narcissus jonquillaFR
 labdanumFL/FR
 autumnFR
 leatherFR
 mateFL/FR
 mimosaFR
 muskFR
 myrrhFR
 nutFL
 oakmoss mousse de chene mossFR
 oakwood 
 opoponaxFL/FR
 orientalFR
 orris irisFR
 outdoors freshFR
 patchouliFR
 petuniaFR
 phloxFR
 pinon coneFR
 powderFR
 rose d'orientFR
 rose mossFR
 rose whiteFR
 sageFL/FR
 sandalwoodFR
 soapyFR
 spiceFR
 straw 
 tea 
 tobaccoFR
 tonka beanFR
 tulipFR
 tweed 
 vanillaFR
 vetiverFR
 wisteria wistaria glycineFR
 woodruff asperulaFR
 woodyFR

natural occurrence in :    note
 natural  



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