(+)-3-Thujone

Modify Date: 2025-08-25 12:29:45

(+)-3-Thujone Structure
(+)-3-Thujone structure
Common Name (+)-3-Thujone
CAS Number 471-15-8 Molecular Weight 304.46700
Density 1.009g/cm3 Boiling Point 200.5ºC at 760 mmHg
Molecular Formula C20H32O2 Melting Point N/A
MSDS N/A Flash Point 64.4ºC

 Names

Name (+)-β-thujone
Synonym More Synonyms

 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
InChIKey USMNOWBWPHYOEA-XKSSXDPKSA-N
SMILES CC1C(=O)CC2(C(C)C)CC12

 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

 Synonyms

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