(+)-3-Thujone

Names

[ CAS No. ]:
471-15-8

[ Name ]:
(+)-3-Thujone

[Synonym ]:
(+)-beta-thujone
Thujone trans
Thujone cis
D-isothujone
(+)-(1S,4S,5R)-thujan-3-one
(+)-Isothujon
THUJONE
(E)-Thujone
cis-Thujone
trans-Thujone
(Z)-thujone

Chemical & Physical Properties

[ Density]:
1.009g/cm3

[ Boiling Point ]:
200.5ºC at 760 mmHg

[ Molecular Formula ]:
C₂₀H₃₂O₂

[ Molecular Weight ]:
304.46700

[ Flash Point ]:
64.4ºC

[ Exact Mass ]:
304.24000

[ PSA ]:
34.14000

[ LogP ]:
4.51520

[ Vapour Pressure ]:
0.323mmHg at 25°C

[ Index of Refraction ]:
1.499

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: XO9630000

CHEMICAL NAME :: 3-Thujanone, (1S,4S,5R)-(+)-

CAS REGISTRY NUMBER :: 471-15-8

LAST UPDATED :: 199707

DATA ITEMS CITED :: 1

MOLECULAR FORMULA :: C10-H16-O

MOLECULAR WEIGHT :: 152.26

WISWESSER LINE NOTATION :: L35 EVTJ AY1&1 D1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Subcutaneous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 442 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 19,1054,1976

Safety Information

[ Risk Phrases ]:
23/24/25-36/37/38-42/43

[ Safety Phrases ]:
23-26-36/37/39-45

[ RIDADR ]:
UN 2810 6.1/PG 3