546-80-5

Name ALPHA-(-)-THUJONE
CAS 546-80-5
EINECS(EC#) 208-912-2
Molecular Formula C10H16O
MDL Number MFCD00001313
Molecular Weight 152.23
MOL File 546-80-5.mol
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Chemical Properties

Appearance Colorless liquid. Insoluble in water; soluble in alcohol. Combustible.
Melting point  181℃
alpha  D20 -19.2°
Boiling point  84-86 °C17 mm Hg(lit.)
density  0.914 g/mL at 20 °C(lit.)
refractive index  n20/D 1.450
Fp  148 °F
storage temp.  2-8°C
solubility  DMSO : 100 mg/mL (656.90 mM; Need ultrasonic)
form  Oil
color  Colourless
Odor at 10.00 % in dipropylene glycol. cedarleaf thujonic
Odor Type thujonic
Optical Rotation [α]20/D 19.0±2.0°, neat
BRN  4660369
Cosmetics Ingredients Functions PERFUMING
InChI 1S/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-MRTMQBJTSA-N
SMILES CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2
LogP 2.044 (est)
Uses
Solvent.
CAS DataBase Reference 546-80-5
EPA Substance Registry System Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1S,4R,5R)- (546-80-5)
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Safety Data

Symbol(GHS)  Exclamation Mark (GHS07)
GHS07
Signal word  Warning
Hazard statements  H302
Precautionary statements  P264-P270-P301+P312-P501
Hazard Codes  Xn
Risk Statements 
Safety Statements 
RIDADR  UN 2810 6.1/PG 3
WGK Germany  3
RTECS  XO9625000
F  23
TSCA  TSCA listed
HS Code  2914290090
Storage Class 10 - Combustible liquids
Hazard Classifications Acute Tox. 4 Oral
Safety Profile
Poison by intravenous, intraperitoneal, and subcutaneous routes. Moderately toxic by ingestion. Serious physiological consequences from abuse of absinthe (mainly in France) led to its abolition in 1915. Wormwood is still used in concentrations of less than 10 ppm in flavored wines. Thujone at 30 mg/kg causes convulsions associated with lesions of the cerebral cortex. Little is known of thujone metabolism. Both forms occur in wormwood oil, oak moss. The a form is major constituent of cedar leaf oil or oil of thuja, sage. The p form occurs in tansy, yarrow. When heated to decomposition it emits acrid smoke and irritating fumes.
Toxicity
LD50 s.c. in mice: 87.5 mg/kg (Rice, Wilson)

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