guaiyl butyrate
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IUPAC name :2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl butanoate
InChI :InChI=1/C19H32O2/c1-6-7-18(20)21-19(4,5)15-10-8-13(2)16-11-9-14(3)17(16)12-15/h13-15H,6-12H2,1-5H3/t13-,14-,15+/m0/s1
InChIKey :FZRQHSNXHSRRMX-SOUVJXGZBQ
SMILES :CCCC(=O)OC(C)(C)[C@@H]1CC[C@@H](C2=C(C1)[C@H](CC2)C)C
cas number :73003-91-5
(EINECS) number :277-213-2
molar refractivity :87.18 ± 0.4 cm3
parachor :727.9 ± 6.0 cm3
index of refraction :1.488 ± 0.03
surface tension :33.7 ± 5.0 dyne/cm
density :0.96 ± 0.1 g/cm3
polarizability :34.56 ± 0.5 10-24cm3
XlogP : 5.60
molecular weight : 292.4561800 (IUPAC)
formula :C19 H32 O2
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :unspecified
organoleptics :
odor type :balsamic
odor strength :medium
odor description:
at 100.00 %.  		rose plum animal balsamic woody
taste description:
plum
properties :
appearence :colorless to pale yellow clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.99000 @ 25.00 °C.
refractive index :1.49500 @ 25.00 °C.
boiling point : 315.00 °C. @ 760.00 mm Hg
flash point : 219.00  °F.  TCC  ( 103.89 °C. )
logP (o/w) : 6.71
safety :
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :fragrance agents
 
recommendation for guaiyl butyrate fragrance usage levels up to :
  8.0000 % in the fragrance concentrate.
recommendation for guaiyl butyrate flavor usage levels up to :
 not for flavor use.
safety references :
EPI System :view
EPA Chem. Sub. Inventory : Yes
 
 
 
 
2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl butanoate
(EINECS) number :277-213-2
chemidplus :073003915
EPA Substance Registry Services :73003-91-5
references :
 
2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl butanoate
pubchem :752608
other :
synonyms :
 butanoic acid 1-methyl-1-((3S,5R,8S)-1,2,3,4,5,6,7,8-octahydro-3,8-dimethyl-5-azulenyl) ethyl ester
2-((3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl) propan-2-yl butanoate
2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl butanoate
 guaiol butyrate
(3S-(3alpha,5alpha,8alpha))-1-methyl-1-(1,2,3,4,5,6,7,8-octahydro-3,8-dimethyl azulen-5-yl) ethyl butyrate
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
isoamyl formateFL/FR
isoamyl undecylenateFL/FR
para-anisyl acetateFL/FR
para-anisyl butyrateFL/FR
para-anisyl phenyl acetateFL/FR
 apple crotonateFR
 apricot isobutyrateFR
 benzoin absolute siamFL/FR
 benzoin resinoid siamFL/FR
1-benzoyl acetoneFL/FR
 benzyl alcoholFL/FR
3-benzyl-4-heptanoneFL/FR
laevo-bornyl acetateFL/FR
 butyl anthranilateFL/FR
 butyl benzyl etherFL/FR
 butyl formateFL/FR
 cananga oilFL/FR
 cananga oil chinaFL/FR
 cardamom seed oilFL/FR
 citronellyl formateFL/FR
 citronellyl propionateFL/FR
 conifer acetateFL/FR
 copaiba balsamFL/FR
beta-damascenoneFL/FR
(E)-alpha-damasconeFL/FR
(E)-beta-damasconeFL/FR
(Z)-alpha-damasconeFL/FR
(Z)-beta-damasconeFL/FR
beta-damasconeFL/FR
gamma-damasconeFR
isodecanalFL/FR
(Z)-4-decen-1-yl acetateFL/FR
 dihydrocarvyl acetateFL/FR
 dimethyl anthranilateFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
alpha,alpha-dimethyl benzyl isobutyrateFL/FR
 elemi resinoidFL/FR
 ethyl 4-phenyl butyrateFL/FR
 ethyl cinnamateFL/FR
 farnesyl acetateFL/FR
 fir needle oil canadaFL/FR
 fir needle oil terpenelessFL/FR
 floral pyranFR
 galangal root oleoresinFL
 galbanum absoluteFL/FR
 galbanum resinoidFR
 geranium rose-scented oil (pelargonium spp.) cubaFR
 geranyl acetateFL/FR
(E)-geranyl linaloolFL/FR
 globulol 
 guaiacwood oil 20% in gurjun balsam oilFR
alpha-guaieneFR
 gurjun balsam oilFR
alpha-gurjuneneCS
 hawthorn ethanolFR
 hemlock western oilFR
 heptyl formateFL/FR
2-hexen-1-alFL
 hexyl formateFL/FR
4-hydroxybenzaldehydeFL/FR
 juniper berry absoluteFL/FR
 methyl formateFL
 methyl hydrogenated rosinateCS
2-methyl octanalFL/FR
 muhuhu wood oilFR
 musk acetateFR
 myrrh absoluteFL/FR
 myrrh resinoidFR
 neryl acetateFL/FR
 neryl isovalerateFL/FR
 nonanal diethyl acetalFL/FR
 nonanolFL/FR
 nutmeg absoluteFL/FR
 patchouli oilFL/FR
 petitgrain mandarin oilFL/FR
 phenethyl acetateFL/FR
 phenethyl anthranilateFL/FR
 phenethyl phenyl acetateFL/FR
 phenethyl salicylateFL/FR
 phenyl acetaldehydeFL/FR
 phenyl acetaldehyde digeranyl acetalFR
1-phenyl propyl butyrateFL/FR
3-phenyl propyl isovalerateFL/FR
 pine needle oil dwarfFL/FR
 plum crotonateFR
 propyl salicylateFR
 rose absolute moroccoFL/FR
 rose butanoateFL/FR
laevo-rose oxideFL/FR
(E)-sabinene hydrateFL/FR
 sandalwood oilFL/FR
 sandalwood oil west australiaFR
 santalyl butyrateFL/FR
 strawberry glycidate 2FL/FR
 styralyl propionateFL/FR
 tolu balsam absoluteFL/FR
 tolu balsam resinoidFR
4-(para-tolyl)-2-butanoneFL/FR
(E)-2-undecen-1-olFL/FR
2-undecen-1-olFL/FR
 valerian root oilFL/FR
 valerian root oil chinaFL/FR
 valerian root oil CO2 extract chinaFL/FR
 vetiverolFL/FR
potential uses :
 animal
 birch tar
 castoreum
 civet
 date
 heather
 leather
 plum
 tobacco tabac tabaco leaf
natural occurrence in :    note
 not found in nature  

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