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| CAS No.: | 546-80-5 |
|---|---|
| Name: | ALPHA-(-)-THUJONE |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C10H16 O |
| Molecular Weight: | 152.236 |
| 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 |
| EINECS: | 208-912-2 |
| Density: | 0.914 g/mL at 20 °C(lit.) |
| Melting Point: | 181℃ |
| Boiling Point: | 84-86 °C17 mm Hg(lit.) |
| Flash Point: | 148 °F |
| Solubility: | Insoluble in water; soluble in ethanol, diethyl ether and chloroform (Albert-Puleo, 1978; Lewis, 1993) |
| Appearance: | Colorless or almost colorless liquid with a menthol- like odor (Albert-Puleo, 1978; Budavari, 1996) |
| Hazard Symbols: | Toxic by ingestion. |
| Risk Codes: | 22 |
| 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. |
| PSA: | 17.07000 |
| LogP: | 2.25760 |
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Chemistry
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/cm3
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
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. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Hazard Codes Xn .gif){kind=small}
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