(1S,4R,5R)- 3-Thujanone
[CAS# 546-80-5]

Identification

• Name: (1S,4R,5R)- 3-Thujanone
• Synonyms: (-)-Thujone; (-)-alpha-Thujone; Absinthol; NSC 93742
• Molecular Formula: C₁₀H₁₆O
• Molecular Weight: 152.24
• CAS Registry Number: 546-80-5
• EC Number: 208-912-2

Properties

• Solubility: Very slightly soluble (0.49 g/L) (25 ºC), Calc.^*
• Density: 0.9212 g/cm³ (20 ºC)^**
• Melting point: 181 ºC^***
• Boiling point: 200.5
• Refractive index: 1.50993 (589.3 nm, 14 ºC)^*****
• Flash point: 64.4±0.0 ºC, Calc.^*

^* Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (©1994-2013 ACD/Labs)

^** Kozhina, I. S.; Khimiya Prirodnykh Soedinenii 1968, V4(1), P51-2.

^*** Fester, G. A.; Rev. fac. ing. quim. (Univ. nacl. litoral, Santa Fe, Arg.) 1955, V24, P37-55.

^**** "PhysProp" data were obtained from Syracuse Research Corporation of Syracuse, New York (US)

^***** Murayama, Yoshiatsu; Yakugaku Zasshi 1919, VNo. 450, P663-77.

Safety Data

Hazard Classification

Hazard	Class	Category Code	Hazard Statement
Acute toxicity	Acute Tox.	4	H302
Acute toxicity	Acute Tox.	3	H301
Eye irritation	Eye Irrit.	2	H319
Acute toxicity	Acute Tox.	4	H332
Flammable liquids	Flam. Liq.	3	H226
Skin irritation	Skin Irrit.	2	H315