(-)-guaiol
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IUPAC name :2-[(3R,5S,8R)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol
InChI :InChI=1/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m1/s1
InChIKey :TWVJWDMOZJXUID-UTUOFQBUBX
SMILES :C[C@@H]1CC[C@@H](CC2=C1CC[C@H]2C)C(C)(C)O
cas number :489-86-1
(EINECS) number :207-702-8
beilstein number :2047993
molar refractivity :68.33 ± 0.4 cm3
parachor :559.1 ± 6.0 cm3
index of refraction :1.502 ± 0.03
surface tension :34.1 ± 3.0 dyne/cm
density :0.96 ± 0.1 g/cm3
polarizability :27.09 ± 0.5 10-24cm3
XlogP : 4.00
molecular weight : 222.3663400
formula :C15 H26 O
 
 
IUPAC name :2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol
InChI :InChI=1/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1
InChIKey :TWVJWDMOZJXUID-SDDRHHMPBW
SMILES :C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)O
cas number :489-86-1  (SRS)
molar refractivity :68.33 ± 0.4 cm3
parachor :559.1 ± 6.0 cm3
index of refraction :1.502 ± 0.03
surface tension :34.1 ± 3.0 dyne/cm
density :0.96 ± 0.1 g/cm3
polarizability :27.09 ± 0.5 10-24cm3
XlogP : 4.00
molecular weight : 222.3663400
formula :C15 H26 O
BioActivity Analysis :82678
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Sigma-Aldrich-Fluka :(-)-Guaiol
purum, ≥98.0% (sum of enantiomers, HPLC)
organoleptics :
odor type :woody
odor strength :medium
odor description :¹
at 100.00 %.  		mild guaiacwood tea rose
odor sample from :Fritzsche Dodge & Olcott, Inc.
properties :
appearence :white crystals
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
melting point : 91.00 to 93.00 °C. @ 760.00 mm Hg
boiling point : 309.00 to 310.00 °C. @ 760.00 mm Hg
flash point : 236.00  °F.  TCC  ( 113.33 °C. )
logP (o/w) : 4.81
shelf life : 12.00 month(s) or longer if stored properly.
storage :refrigerate in tightly sealed containers.
safety :
most important hazard(s) :None - None found.
  S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
 
recommendation for (-)-guaiol usage levels up to :
  5.0000 % in the fragrance concentrate.
recommendation for (-)-guaiol usage levels up to :
 not for flavor use.
safety references :
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 2-[(3R,5S,8R)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol
(EINECS) number :207-702-8
chemidplus :000489861
EPA Substance Registry Services :489-86-1
 2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol
references :
 2-[(3R,5S,8R)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol
NIST Chemistry WebBook :3057660487
pubchem :214865
 2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol
pubchem :82678
Cosmetics :
Cosmetic uses : perfuming agents
other :
reference : Luebke, William tgsc, (1987)¹
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 champaca camphor
 champacol
2-[(3R,5S,8R)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol
 guai-1(5)-en-11-ol
 guaiac alcohol
 octahydro-3,8-dimethyl azulen-5-yl propan-2-ol
2-((3S,8S)-1,2,3,4,5,6,7,8-octahydro-3,8-dimethyl azulen-5-yl) propan-2-ol
(3S-(3alpha, 5alpha,8alpha))- 1,2,3,4,5,6,7,8-octahydro-alpha,alpha,3,8-tetramethyl-5-azulenemethanol
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
6-acetoxydihydrotheaspirane
isoamyl salicylate
 amyris wood oil
 bay leaf oil terpeneless
 benzoin absolute sumatra
 benzoin resinoid sumatra
 benzophenone
 benzyl isoeugenol
alpha-bisabolene
isoborneol
 bornyl 2-methyl butyrate
isobornyl acetate
 bornyl butyrate
beta-bourbonene
delta-cadinene
gamma-cadinene
alpha-cadinol
(+)-camphene
dextro-camphor
 champaca absolute
 champaca flower oil
 cinnamyl acetate
 cinnamyl benzoate
 citronellyl acetone
 clary sage absolute
 clary sage oil
 copaiba balsam oil
 coriander oleoresin
(-)-cubenol
 currant bud absolute black
 cyperus root oil
 dimethyl benzyl carbinyl propionate
2,4-dimethyl thiazole
 ethyl phenyl acetate
 ethyl salicylate
 floral undecenone
 frankincense absolute
 furfural acetone
 galangal root oleoresin
 genet absolute
 geranyl formate
(E)-geranyl linalool
 guaiacwood acetates
 guaiacyl phenyl acetate
 guaiyl acetate
 heptyl butyrate
 herbal undecanone
 immortelle flower oil
 karo karounde absolute
 lavender oil france
 lavender oil greece
 mace oil CO2 extract
 mate absolute
 menthyl acetate
dextro,laevo-menthyl acetate
alpha-isomethyl ionone (90% min.)
 methyl sandal
gamma-muurolene
 myrcene
 myrrh resinoid
 nonisyl propionate
 nutmeg absolute
 nutmeg extract CO2 west indian
 opoponax oil
 opoponax resinoid
 parsley leaf oil
 pennyroyal oil
 phenethyl benzoate
 phenethyl cinnamate
 phenethyl isobutyrate
 phenoxyethanol
ketoisophorone
 prenyl salicylate
 spicy acetoacetate
 tansy leaf oil dutch
 tansy oil argentina
 tea acetate
 tea leaf absolute
 tetrahydrolinalool
 tetrahydromyrcenol
 theaspirane
 tolu balsam oil
 tonka undecanone
 tricyclodecenyl propionate
 verbena absolute france
 woody octene
(odor and/or flavor) used in :
 amber
 balsam
 guaiacwood
 moss
 oriental
 rose tea rose
 woody
natural occurrence in :
data pageayou wood oil @ 3.40%
data pagebombycilaena erecta oil greece @ 0.20%
data pagecajuput oil vietnam @ 1.2%
data pagecallitris columellaris wood oil australia @ 14.60%
data pagecallitris glaucophylla wood oil australia @ 6.20%
data pagecallitris intratropica wood oil australia @ 13.70%
data pagecascarilla bark oil @ trace%
data pagecassinia laevis flower oil australia @ 2.20%
data pagecassinia laevis leaf oil australia @ 1.30%
data pagecinnamomum fragrans baillon leaf oil madagascar @ 0.40%
data pagecubeb oil @ 0.06%
guaiacwood oil
data pageguaiacwood oil @ 26.78%
data pagehelichrysum italicum oil america @ 1.65%
data pageho leaf oil @ 0.02%
data pageparsley leaf oil cuba @ 0.28%
data pagepepper oil black india @ trace%
data pagesage oil england @ 3.30%
data pagetagete oil CO2 extract @ 0.28%
data pagezanthoxylum bracchyacanthum l. leaf oil australia @ 0.10%



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