isomethyl tetrahydroionyl acetate
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IUPAC name :[3-methyl-4-(2,2,6-trimethylcyclohexyl)butan-2-yl] acetate
InChI :InChI=1/C16H30O2/c1-11-8-7-9-16(5,6)15(11)10-12(2)13(3)18-14(4)17/h11-13,15H,7-10H2,1-6H3
InChIKey :URFHDVSDYWQMJU-UHFFFAOYAC
SMILES :CC1CCCC(C1CC(C)C(C)OC(=O)C)(C)C
cas number :60241-55-6
(EINECS) number :262-118-0
molar refractivity :75.88 ± 0.3 cm3
parachor :665.1 ± 4.0 cm3
index of refraction :1.437 ± 0.02
surface tension :27.9 ± 3.0 dyne/cm
density :0.879 ± 0.06 g/cm3
polarizability :30.08 ± 0.5 10-24cm3
XlogP : 6.40
molecular weight : 254.4082000 (IUPAC)
formula :C16 H30 O2
NMR Predictor :Predict
 
 
export tariff code :2915.39.9050
fda reg :unspecified
organoleptics :
odor type :woody
odor strength :medium
odor description:
at 100.00 %.  		vetiver acetate
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.92500 to 0.93500 @ 25.00 °C.
pounds per gallon - calc. : 7.697 to 7.780
refractive index :1.45500 to 1.46800 @ 20.00 °C.
boiling point : 90.00 °C. @ 1.00 mm Hg
boiling point : 275.00 to 276.00 °C. @ 760.00 mm Hg
flash point : 230.00  °F.  TCC  ( 110.00 °C. )
logP (o/w) : 6.05
safety :
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :fragrance agents
 
recommendation for isomethyl tetrahydroionyl acetate fragrance usage levels up to :
  8.0000 % in the fragrance concentrate.
recommendation for isomethyl tetrahydroionyl acetate flavor usage levels up to :
 not for flavor use.
safety references :
EPI System :view
EPA Chem. Sub. Inventory : Yes
 
 
 
 
[3-methyl-4-(2,2,6-trimethylcyclohexyl)butan-2-yl] acetate
(EINECS) number :262-118-0
chemidplus :060241556
EPA Substance Registry Services :60241-55-6
references :
 
[3-methyl-4-(2,2,6-trimethylcyclohexyl)butan-2-yl] acetate
pubchem :685781
other :
synonyms :
[3-methyl-4-(2,2,6-trimethylcyclohexyl)butan-2-yl] acetate
alpha,beta,2,2,6-pentamethyl cyclohexyl propyl acetate
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 acetoxymethyl isolongifoleneFR
 amber spiroleneFR
 amyl isoeugenolFR
 amyris acetateFR
para-anisyl phenyl acetateFL/FR
 benzoin absolute siamFL/FR
 benzoin resinoid siamFL/FR
1-benzoyl acetoneFL/FR
 benzyl cinnamateFL/FR
 benzyl propionateFL/FR
 bergamot oil bergaptene freeFL/FR
 bergoxaneFR
laevo-bornyl acetateFL/FR
4-tert-butyl cyclohexane carboxaldehydeFR
isobutyl furyl propionateFL/FR
isobutyl iononeFR
isobutyl quinolineFR
 cananga oilFL/FR
 cananga oil chinaFL/FR
 cardamom seed oilFL/FR
 cedar cyclododecatrieneFR
 cedryl formateFR
 cinnamyl cinnamateFL/FR
 conifer acetateFL/FR
 copaiba balsamFL/FR
2',4'-dimethyl acetophenoneFL/FR
2,4-dimethyl cyclohexyl methyl acetateFR
2-(1,1-dimethyl ethyl)-4-methyl cyclohexanolFR
 elemi gumFL/FR
 elemi resinoidFL/FR
 eucalyptus citriodora oilFR
 fir needle oil canadaFL/FR
 fir needle oil terpenelessFL/FR
 formoxymethyl isolongifoleneFR
 freesia heptanolFL/FR
 galangal root oleoresinFL
 galbanum absoluteFL/FR
 galbanum oleoresinFL
 galbanum resinoidFR
 grapefruit indeneFR
 grapefruit nitrileFR
 grapefruit pentanolFR
 guaiacwood oil 20% in gurjun balsam oilFR
alpha-guaieneFR
 guaiyl butyrateFR
 gurjun balsam oilFR
alpha-gurjuneneCS
 hemlock western oilFR
 herbal norbornaneFR
4-hydroxybenzaldehydeFL/FR
alpha-ionolFL/FR
(E)-beta-iononeFL/FR
alpha-iononeFL/FR
beta-iononeFL/FR
alpha-ionyl acetateFR
alpha-ironeFL/FR
 juniper berry absoluteFL/FR
 linaloe wood oil mexicoFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
(Z)-linalool oxide (furanoid)FL/FR
 methyl cedryl ketoneFL/FR
alpha-methyl cinnamic alcoholFR
 methyl hydrocinnamateFL/FR
 methyl hydrogenated rosinateCS
alpha-isomethyl ionolFR
(E)-beta-methyl iononeFL/FR
iso-alpha-methyl iononeFL/FR
(E)-alpha-methyl ionone (50-60%)FL/FR
 methyl ionone gamma supremeFL/FR
 methyl ionyl acetateFL/FR
 muhuhu wood oilFR
 myrcenyl acetateFL/FR
 myrrh absoluteFL/FR
 myrrh resinoidFR
 nutmeg absoluteFL/FR
 orris absoluteFL/FR
 patchouli oilFL/FR
 peru balsamFL
 petitgrain cedrat oilFL/FR
 phenethyl salicylateFL/FR
 phenyl glycol diacetateFR
 pine needle oil dwarfFL/FR
 rose absolute moroccoFL/FR
 rosemary absoluteFL/FR
 rosemary oilFL/FR
 rosemary oil moroccoFL/FR
(E)-sabinene hydrateFL/FR
 sandal cyclopropaneFR
 sandal octanolFR
 sandalwood oilFL/FR
 sandalwood oil west australiaFR
 santalyl butyrateFL/FR
 styralyl formateFL/FR
 tolu balsam absoluteFL/FR
 tolu balsam resinoidFR
 tropical iononeFL/FR
 valerian root oilFL/FR
 valerian root oil chinaFL/FR
 valerian root oil CO2 extract chinaFL/FR
 vetiver pentanoneFR
 vetiverolFL/FR
 vetiveryl acetateFL/FR
potential uses :
 amber
 oriental
 vetiver
 woody
natural occurrence in :    note
 not found in nature  

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