Introduction：Basic information about CAS 471-15-8|(+)-3-Thujone, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | (+)-3-Thujone |
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| CAS Number | 471-15-8 | Molecular Weight | 304.46700 |
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| Density | 1.009g/cm3 | Boiling Point | 200.5ºC at 760 mmHg |
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| Molecular Formula | C20H32O2 | Melting Point | / |
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| MSDS | / | Flash Point | 64.4ºC |
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Names
| Name | (+)-β-thujone |
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| Synonym | More Synonyms |
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Chemical & Physical Properties
| Density | 1.009g/cm3 |
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| Boiling Point | 200.5ºC at 760 mmHg |
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| Molecular Formula | C20H32O2 |
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| Molecular Weight | 304.46700 |
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| Flash Point | 64.4ºC |
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| Exact Mass | 304.24000 |
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| PSA | 34.14000 |
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| LogP | 4.51520 |
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| Vapour Pressure | 0.323mmHg at 25°C |
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| Index of Refraction | 1.499 |
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| InChIKey | USMNOWBWPHYOEA-XKSSXDPKSA-N |
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| SMILES | CC1C(=O)CC2(C(C)C)CC12 |
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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 DATAACUTE 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
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Safety Information
| Risk Phrases | 23/24/25-36/37/38-42/43 |
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| Safety Phrases | 23-26-36/37/39-45 |
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| RIDADR | UN 2810 6.1/PG 3 |
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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 |
