alpha-thujone
 
Right Click Picture For More Options. (Safari 1.2 (v125) Compatible).
 
IUPAC name :(1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
InChI :InChI=1/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1
InChIKey :USMNOWBWPHYOEA-MRTMQBJTBZ
SMILES :C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)C
(EINECS) number :208-912-2
cas number :546-80-5
beilstein number :4660369
molar refractivity :44.32 ± 0.3 cm3
parachor :366.8 ± 6.0 cm3
index of refraction :1.499 ± 0.02
surface tension :34.9 ± 3.0 dyne/cm
density :1.009 ± 0.06 g/cm3
polarizability :17.57 ± 0.5 10-24cm3
xlogp : 2.40
molecular weight : 152.2334400
formula :C10 H16 O
BioActivity Analysis :17389182
 
 
export tariff code :unspecified
fda reg :unspecified
 
 
organoleptics :
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :
at 10.00 % in dipropylene glycol.  		cedarleaf
properties :
appearence :colorless to pale yellow clear liquid
assay : 96.00 - 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.91400 @ 20.00 °C.
refractive index :1.45000 @ 20.00 °C.
boiling point : 200.00 - 201.00 °C. @ 760.00 mm Hg
logp : 1.90
shelf life : 12.00 month(s) or longer if stored properly.
Storage :refrigerate in tightly sealed containers.
safety :
most important hazard(s) : Xn - Harmful.
  
Oral Toxicity(LD50) : Oral-Rat    500.00  mg/kg    #2448856
Dermal Toxicity(LD50) : Not determined
  
flash point ( Deg. F. ) :not determined
  
recommendation for alpha-thujone usage levels up to :
  0.2000 % in the fragrance concentrate.
  
safety links :
(EINECS) number :208-912-2
rtecs :XO9625000 for 546-80-5
chemidplus :059573807
epa-srs :546-80-5
dtp/nci :93742
  
other :
 
references :
pubchem :3849461
  
synonyms :
(1S-1-alpha,4-alpha,5-alpha)-4-methyl-1-(1-methyl ethyl) bicyclo(3.1.0)hexan-3-one
isopropyl methyl bicyclohexanone
(1S,4R)-1-isopropyl-4-methyl bicyclo(3.1.0)hexan-3-one
(Z+E)-1-isopropyl-4-methyl bicyclo(3.1.0)hexan-3-one
(-)-thujone
(-)-3-isothujone
(-)-alpha-thujone
(-)-isothujone
alpha-thujone
laevo-thujone
soluble in :
 alcohol
insoluble in :
 water
natural occurrence in :
data pagearmoise oil morocco @ 23.9%
data pageartemisia campestris spp. glutinosa flower oil italy @ trace%
data pageartemisia gypsacea krasch. oil iran @ 8.90%
data pagebay leaf oil anise @ 0.1%
data pageboldus leaf oil chile @ 14.30%
data pagecascarilla bark oil @ 0.14%
data pagecedarleaf oil canada @ 43.90-56.70%
data pagecostmary oil @ 0.78%
data pagecymbopogon citratus (dc.) stapf. oil cuba @ 0.20%
data pagehyssop oil CO2 extract @ 0.1%
data pagelayana oil wild zimbabwe @ 1.00-2.90%
data pagelayana oil zimbabwe @ 0.7%
data pagelemon verbena oil morocco @ 0.3%
data pagenepeta denudata benth. oil iran @ 0.40%
data pagenepeta racemosa lam. oil iran @ 0.50%
data pagesage oil albania @ 35.90%
data pagesage oil cuba @ 12.95%
data pagesage oil dalmatian @ 63.30%
data pagesage oil england @ 24.70%
data pagesage oil france @ 65.50%
data pagesage oil germany @ 7.21%
data pagesage oil hydrodistillation france @ 22.80%
data pagesage oil lithuania @ 19.58%
data pagesage oil reunion @ 45.50%
data pagesage oil sardinia @ 23.00%
data pagesage oil spain @ 26.50%
data pagetagete oil CO2 extract @ 0.24%
data pagetansy flower oil dutch @ 0.70%
data pagetansy leaf oil dutch @ 0.90%
data pagetansy oil argentina @ 0.76%
data pagetansy oil canada @ 0.90%
data pagetansy oil marocco @ 0.10%
data pagethyme oil red spain @ 0.00-0.51%
data pagewormwood oil america @ 3.42%
data pagewormwood oil italy @ 67.5%
data pagewormwood oil poland @ 8.03%
data pageyarrow oil greece @ 1.50%



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