89230

α,β-Thujone

technical, ~70% α-thujone basis, ~10% β-thujone basis

• Synonym(s): (−)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one
• Empirical Formula (Hill Notation): C₁₀H₁₆O
• CAS Number: 76231-76-0
• Molecular Weight: 152.23
• MDL number: MFCD00135597
• UNSPSC Code: 12352100
• PubChem Substance ID: 57653335
• NACRES: NA.22

Properties

• Quality Level: 100
• grade: technical
• form: liquid
• composition: α-thujone, ~70% ; β-thujone, ~10%
• refractive index: n20/D 1.455 (lit.); n20/D 1.46
• bp: 84-86 °C/17 mmHg (lit.)
• density: 0.925 g/mL at 25 °C (lit.)
• functional group: ketone
• storage temp.: 2-8°C
• SMILES string: CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2.CC(C)[C@@]34C[C@@H]3[C@H](C)C(=O)C4
• InChI: 1S/2C10H16O/c2*1-6(2)10-4-8(10)7(3)9(11)5-10/h2*6-8H,4-5H2,1-3H3/t7-,8+,10-;7-,8-,10+/m01/s1
• InChI key: AKPBIVZAUPVDMO-APEKEWONSA-N

Description

Application

α,β-Thujone can be used as a chiral synthon in the total synthesis of (+)-β-cyperone and several bicyclo[3.n.1] alkanone systems.

Preparation Note

isolated from natural oil of cedar-leaves

Safety Information

• pictograms: GHS07
• signalword: Warning
• hcodes: H302
• pcodes: P264 - P270 - P301 + P312 - P501
• Hazard Classifications: Acute Tox. 4 Oral
• Storage Class: 6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects
• wgk_germany: WGK 3
• flash_point_f: No data available
• flash_point_c: No data available
• ppe: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter