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THUJONE

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THUJONE

EINECS 208-912-2
CAS No. 546-80-5 Density 0.914 g/mL at 20 °C(lit.)
PSA 17.07000 LogP 2.25760
Solubility Insoluble in water; soluble in ethanol, diethyl ether and chloroform (Albert-Puleo, 1978; Lewis, 1993) Melting Point 181℃
Formula C10H16 O Boiling Point 84-86 °C17 mm Hg(lit.)
Molecular Weight 152.236 Flash Point 148 °F
Transport Information N/A Appearance Colorless or almost colorless liquid with a menthol- like odor (Albert-Puleo, 1978; Budavari, 1996)
Safety 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 α form is major constituent of cedar leaf oil or oil of thuja, sage. The β form occurs in tansy, yarrow. When heated to decomposition it emits acrid smoke and irritating fumes. Risk Codes 22
Molecular Structure Molecular Structure of 546-80-5 (ALPHA-(-)-THUJONE) Hazard Symbols Toxic by ingestion.
Synonyms

3-Thujanone,(1S,4R,5R)-(-)- (8CI); Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-,[1S-(1a,4a,5a)]-; (-)-Thujone; (-)-a-Thujone; NSC 93742; Thujon; Thujone; a-Thujone

Article Data 13

THUJONE Chemical Properties

IUPAC Name: (1S,4R,5R)-4-Methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
Synonyms: (1S,4R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one ; (-)-Alpha-thujone ; Alpha-(-)-thujone ; Thujone, alpha-(-)- ; (-)-3-Isothujone ; (-)-3-thujanon ; (1S,4R,5R)-(-)-3-thujanon ; 3-Thujanone, (-)-
CAS: 546-80-5
MolecularFormula: C10H16O
Molecular Weight: 152.23
Molecular Struture:
EINECS: 208-912-2
Product Categories: Organics
Mol File: 546-80-5.mol
Surface Tension: 34.9 dyne/cm
Density: 1.009 g/cm
Flash Point: 64.4 °C 
Enthalpy of Vaporization: 43.67 kJ/mol 
Boiling Point: 200.5 °C at 760 mmHg
Vapour Pressure: 0.323 mmHg at 25°C 
Defractive index:  n20/D 1.450
Storage temp:  2-8°C

THUJONE Toxicity Data With Reference

1.    

orl-rat LD50:500 mg/kg

    FRXXBL    French Demande Patent Document. (Commissioner of Patents and Trademarks, Washington, DC 20231) #2448856 .
2.    

ipr-rat LDLo:120 mg/kg

    JPETAB    Journal of Pharmacology and Experimental Therapeutics. 65 (1939),275.
3.    

scu-mus LD50:2157 µg/kg

    JAPMA8    Journal of the American Pharmaceutical Association, Scientific Edition. 29 (1940),2.
4.    

scu-rbt LD50:362 µg/kg

    JAPMA8    Journal of the American Pharmaceutical Association, Scientific Edition. 29 (1940),2.
5.    

ivn-rbt LD50:31 µg/kg

    JAPMA8    Journal of the American Pharmaceutical Association, Scientific Edition. 29 (1940),2.

THUJONE Consensus Reports

Reported in EPA TSCA Inventory.

THUJONE Safety Profile

Hazard Codes  Xn
Risk Statements  22
22: Thujone (546-80-5) is harmful if swallowed 
Safety Statements  23-26-36/37/39-45
23:  Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer) 
26: Thujone (546-80-5) used, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice 
45: Thujone (546-80-5) used,in case of accident or if you feel unwell, seek medical advice immediately (show label where possible) 
36/37/39:  Wear suitable protective clothing, gloves and eye/face protection 
RIDADR  UN 2810 6.1/PG 3
WGK Germany  3
RTECS  XO9625000
F  23

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