guaiyl butyrate
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Right Click Picture For More Options. (Safari 1.2 (v125) Compatible).
 
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
formula :C19 H32 O2
 
 
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

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 :
 
recommendation for guaiyl butyrate usage levels up to :
  8.0000 % in the fragrance concentrate.
recommendation for guaiyl butyrate 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

(odor and/or flavor) blends with :
isoamyl formate
isoamyl undecylenate
para-anisyl acetate
para-anisyl butyrate
para-anisyl phenyl acetate
 apple crotonate
 apricot isobutyrate
 benzoin absolute siam
 benzoin resinoid siam
1-benzoyl acetone
 benzyl alcohol
3-benzyl-4-heptanone
laevo-bornyl acetate
 butyl anthranilate
 butyl benzyl ether
 butyl formate
 cananga oil
 cananga oil china
 cardamom seed oil
 citronellyl formate
 citronellyl propionate
 conifer acetate
 copaiba balsam
beta-damascenone
(E)-alpha-damascone
(E)-beta-damascone
(Z)-alpha-damascone
(Z)-beta-damascone
beta-damascone
gamma-damascone
isodecanal
(Z)-4-decen-1-yl acetate
 dihydrocarvyl acetate
 dimethyl anthranilate
 dimethyl benzyl carbinyl butyrate
alpha,alpha-dimethyl benzyl isobutyrate
 elemi resinoid
 ethyl 4-phenyl butyrate
 ethyl cinnamate
 farnesyl acetate
 fir needle oil canada
 fir needle oil terpeneless
 floral pyran
 galangal root oleoresin
 galbanum absolute
 galbanum resinoid
 geranium rose-scented oil (pelargonium spp.) cuba
 geranyl acetate
(E)-geranyl linalool
 globulol
 guaiacwood oil 20% in gurjun balsam oil
alpha-guaiene
 gurjun balsam oil
alpha-gurjunene
 hawthorn ethanol
 hemlock western oil
 heptyl formate
2-hexen-1-al
 hexyl formate
4-hydroxybenzaldehyde
 juniper berry absolute
 methyl formate
 methyl hydrogenated rosinate
2-methyl octanal
 muhuhu wood oil
 musk acetate
 myrrh absolute
 myrrh resinoid
 neryl acetate
 neryl isovalerate
 nonanal diethyl acetal
 nonanol
 nutmeg absolute
 patchouli oil
 petitgrain mandarin oil
 phenethyl acetate
 phenethyl anthranilate
 phenethyl phenyl acetate
 phenethyl salicylate
 phenyl acetaldehyde
 phenyl acetaldehyde digeranyl acetal
1-phenyl propyl butyrate
3-phenyl propyl isovalerate
 pine needle oil dwarf
 plum crotonate
 propyl salicylate
 rose absolute morocco
 rose butanoate
laevo-rose oxide
(E)-sabinene hydrate
 sandalwood oil
 sandalwood oil west australia
 santalyl butyrate
 strawberry glycidate 2
 styralyl propionate
 tolu balsam absolute
 tolu balsam resinoid
4-(para-tolyl)-2-butanone
(E)-2-undecen-1-ol
2-undecen-1-ol
 valerian root oil
 valerian root oil china
 valerian root oil CO2 extract china
 vetiverol

(odor and/or flavor) used in :
 animal
 birch tar
 castoreum
 civet
 date
 heather
 leather
 plum
 tobacco tabac tabaco leaf

natural occurrence in :
not found in nature



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