vetiveryl acetate
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Notes :
Blends well with aldehydes and balsams.
 
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IUPAC name :(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-yl) acetate
InChI :InChI=1/C17H26O2/c1-10(2)14-8-16-11(3)6-15(19-13(5)18)7-12(4)17(16)9-14/h6,12,15-17H,7-9H2,1-5H3
InChIKey :UAVFEMBKDRODDE-UHFFFAOYAC
SMILES :CC1CC(C=C(C2C1CC(=C(C)C)C2)C)OC(=O)C
cas number :117-98-6
(EINECS) number :204-225-7
fema number :4218
coe number :11887
jecfa number :1867
fl. number :09.821
molar refractivity :77.57 ± 0.4 cm3
parachor :633.3 ± 6.0 cm3
index of refraction :1.501 ± 0.03
surface tension :33.6 ± 5.0 dyne/cm
density :0.99 ± 0.1 g/cm3
polarizability :30.75 ± 0.5 10-24cm3
XlogP : 4.40
molecular weight : 262.3871400 (IUPAC)
formula :C17 H26 O2
NMR Predictor :Predict
 
 
IUPAC name :vetiveryl acetate
InChI :InChI=1/C17H26O2/c1-10(2)14-8-16-11(3)6-15(19-13(5)18)7-12(4)17(16)9-14/h6,12,15-17H,7-9H2,1-5H3
InChIKey :UAVFEMBKDRODDE-UHFFFAOYAC
SMILES :CC1CC(C=C(C2C1CC(=C(C)C)C2)C)OC(=O)C
cas number :62563-80-8
(EINECS) number :263-597-9
fema number :4218
molar refractivity :77.57 ± 0.4 cm3
parachor :633.3 ± 6.0 cm3
index of refraction :1.501 ± 0.03
surface tension :33.6 ± 5.0 dyne/cm
density :0.99 ± 0.1 g/cm3
polarizability :30.75 ± 0.5 10-24cm3
XlogP : 4.40
molecular weight : 262.3871400 (IUPAC)
formula :C17 H26 O2
NMR Predictor :Predict
 
 
export tariff code :2915.39.9050
fda reg :unspecified
Suppliers :
Berje :Vetivert Acetate
Elan :vetiveryl acetate extra
Kosher
Fleurchem :vetiveryl acetate, bourbon
Fleurchem :vetiveryl acetate, haiti
Fleurchem :vetiveryl acetate. java
John D. Walsh :Vetiver Acetate
Mane :vetiveryl acetate
Polarome :VETIVER ACETATE HAITI
Polarome :VETIVER ACETATE JAVA
SAFC Global® :Vetiver acetate, Java
organoleptics :
odor type :woody
odor strength :medium
odor description:
at 100.00 %.  		woody powdery root vetiver sweet dry sandal
Luebke, William tgsc, (1987)
odor sample from :International Flavors & Fragrances Inc.
substantivity :357 hour(s) at 100.00 %
properties :
appearence :pale yellow clear viscous liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.97900 to 1.01500 @ 25.00 °C.
pounds per gallon - calc. : 8.146 to 8.446
refractive index :1.50500 to 1.51800 @ 20.00 °C.
melting point : 73.00 °C. @ 760.00 mm Hg
boiling point : 286.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
flash point :> 212.00  °F.  TCC  ( > 100.00 °C. )
logP (o/w) : 5.76
safety :
most important hazard(s) :Xi - Irritant
  R 38 - Irritating to skin.
S 02 - Keep out of the reach of children.
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) : 
  Oral-Rat    >5000.00  mg/kg
Food and Cosmetics Toxicology. Vol. 12, Pg. 1011, 1974.

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  mg/kg
Food and Cosmetics Toxicology. Vol. 12, Pg. 1011, 1974.

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)
 
IFRA fragrance material specification :
 

Acetylated vetiver oil should only be used as a fragrance ingredient if produced by methods which give products free from allergens. Such acetylated vetiver oils may be prepared by the following acetylation methods using acetic anhydride:

without catalyst, at a temperature not exceeding 120°C.

with ortho phosphoric acid at room temperature.

with sodium acetate in toluene at reflux temperature.

The first two products can be used in their crude form after the usual procedures, but may be further purified. In the last case, distillation is necessary.

This recommendation is based on test results of RIFM with samples prepared according to different acetylation methods (private communication to IFRA).

recommendation for vetiveryl acetate 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
IFRA :IFRA - ( Found under : Acetylated Vetiver oil )
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
SCCNFP :opinion
 
WGK Germany :2
 
 
 
 
(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-yl) acetate
(EINECS) number :204-225-7
chemidplus :000117986
EPA Substance Registry Services :117-98-6
 
 
 
vetiveryl acetate
(EINECS) number :263-597-9
chemidplus :062563808
EPA Substance Registry Services :62563-80-8
references :
 
(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-yl) acetate
fl. number :09.821
jecfa number :1867
pubchem :151490
 
vetiveryl acetate
pubchem :198824
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 acetivenol
(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-yl) acetate
8-methyl decahydro-2-isopropenyl-8-methyl-4-azulene methanyl acetate
1,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene-4,8-dimethyl-6-azulenol acetate
1,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene-4,8-dimethylazulen-6-yl acetate
1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methyl ethylidene)-6-azulenol acetate
 vetiver acetate
 vetiverol acetate
 vetivert acetate
soluble in :
 alcohol
 fixed oils
insoluble in :
 water
potential blenders :    note
 acetoxymethyl isolongifoleneFR
 allspice oilFL/FR
 amber carbinolFR
 amber spiroleneFR
 ambrette seed oilFL/FR
 ambroxanFL/FR
isoamyl benzoateFL/FR
alpha-amyl cinnamaldehydeFL/FR
isoamyl phenyl acetateFL/FR
isoamyl salicylateFL/FR
 amyris acetateFR
 amyris wood oilFL/FR
 angelica root oilFL/FR
para-anisaldehydeFL/FR
para-anisyl alcoholFL/FR
 beeswax absoluteFL/FR
 benzoin resinoidFL/FR
 benzyl benzoateFL/FR
 benzyl cinnamateFL/FR
 benzyl isoeugenolFL/FR
 benzyl salicylateFL/FR
 bergamot oilFL/FR
 bergoxaneFR
 bois de rose oilFL/FR
isobornyl acetateFL/FR
laevo-bornyl acetateFL/FR
isobutyl cinnamateFL/FR
isobutyl iononeFR
isobutyl quinolineFR
isobutyl quinolineFR
 carnation absoluteFR
 cassia bark oilFL/FR
 cedar cyclododecatrieneFR
 cedarwood oilsFR
 cedryl formateFR
 cinnamyl alcoholFL/FR
 cistus oilFL/FR
 citronellolFL/FR
 clary sage oilFL/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
2-(1,1-dimethyl ethyl)-4-methyl cyclohexanolFR
 dimethyl hydroquinoneFL/FR
 dodecanalFL/FR
 dodecanolFL/FR
 ethyl cinnamateFL/FR
 ethyl laurateFL/FR
 ethyl maltolFL/FR
 ethyl vanillinFL/FR
 eugenolFL/FR
 fir balsam absoluteFR
 floral pyranolFR
 formoxymethyl isolongifoleneFR
 frankincense oilFL/FR
 geraniolFL/FR
(E)-geranyl acetoneFL/FR
 grapefruit indeneFR
 grapefruit nitrileFR
 grapefruit pentanolFR
 guaiacwood oilFL/FR
 gurjun balsam oilFR
 hay absoluteFR
 heliotropinFL/FR
 heliotropyl diethyl acetalFR
 herbal norbornaneFR
(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
alpha-ionolFL/FR
 ionones 
alpha-ionyl acetateFR
alpha-ironeFL/FR
 labdanum resinoidFR
 leerallFR
 linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl acetateFL/FR
 marine pyridineFR
 methyl acetophenoneFL/FR
 methyl alpha-iononeFL/FR
 methyl cedryl ketoneFL/FR
 methyl cinnamateFL/FR
 methyl dihydrojasmonateFL/FR
alpha-isomethyl ionolFR
alpha-isomethyl ionone (90% min.)FL/FR
 methyl ionones 
 methyl ionyl acetateFL/FR
 methyl isoeugenolFL/FR
isomethyl tetrahydroionyl acetateFR
 mimosa absoluteFL/FR
 muguet carboxaldehydeFR
 muhuhu wood oilFR
 musks 
 nerolFL/FR
 nonanalFL/FR
 oakmoss absoluteFL/FR
 ocean propanalFL/FR
 orangeflower absoluteFL/FR
 patchouli ethanoneFR
 patchouli oilFL/FR
 pepper oil blackFL/FR
 peru balsamFL
 phenethyl acetateFL/FR
 phenethyl alcoholFL/FR
 phenethyl phenyl acetateFL/FR
 phenethyl salicylateFL/FR
 phenyl acetaldehyde dimethyl acetalFL/FR
 phenyl glycol diacetateFR
3-phenyl propionaldehydeFL/FR
3-phenyl propyl alcoholFL/FR
 raspberry ketoneFL/FR
 rhodinolFL/FR
 rose butanoateFL/FR
 santallFR
alpha-terpineolFL/FR
 tetrahydrolinaloolFL/FR
 tobacco dodecaneFR
 tonka bean absoluteFR
gamma-undecalactoneFL/FR
10-undecen-1-alFL/FR
 vanilla absoluteFL/FR
 vanillyl acetateFL/FR
 verymossFR
 vetiver notes 
 vetiver pentanoneFR
 vetiveryl acetateFL/FR
 violet methyl carbonateFR
 woody acetateFR
 woody amyleneFR
 woody propanolFR
potential uses :
 acacia
 amber
 amyris
 animal
 armoise
 ash mountain ash blossom
 azalea
 balsam
 bark
 bayberry
 bean locust bean
 beeswax cire d'abeille
 boronia
 boxwoodberry
 broom genet genista
 burberry
 cabreuva
 carnation dianthus oeillet
 cassia
 cassia blossom
 castoreum
 cedar forest
 cedarleaf
 chypre
 clove blossom
 coconut
 coronilla
 cortex
 daphne
 deertongue
 fantasy blends
 fenugreek
 fern fougere
 fig
 fir balsam
 flouve
 flouve blossom
 forest
 galbanum
 ginger white ginger
 grass sweet grass
 guaiacwood
 habuba
 hawthorn
 heather
 hugonia
 immortelle helichrysum everlasting
 incense
 iris blossom
 jonquil narcissus jonquilla
 labdanum
 leaf autumn leaf
 leather
 mate
 mimosa wattle
 moss
 musk
 myrrh
 nut
 oakwood
 opoponax
 oriental
 orris iris
 outdoors fresh outdoors
 patchouli
 petunia
 phlox
 pinon cone
 powder
 rose d'orient
 rose moss rose
 rose white rose
 sage
 sandalwood
 soapy
 spice
 straw
 tea
 tobacco tabac tabaco
 tonka
 tulip
 tweed
 vanilla
 vetiver
 wistaria wisteria glycine
 woodruff asperula
 woody
natural occurrence in :    note
 natural  

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