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α,β-Thujone

ALDRICH/89230 - technical, ~70% α-thujone basis, ~10% β-thujone basis

Synonym: (−)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one

CAS Number: 76231-76-0
Empirical Formula (Hill Notation): C10H16O
Molecular Weight: 152.23
MDL Number: MFCD00135597
Linear Formula: C10H16O
Product Type: Chemical
Catalog Number PKG Qty. Price Quantity
45-89230-10ML 10 mL
 $125.00
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bp 84-86 °C/17 mmHg (lit.)
composition α-thujone, ~70%
  β-thujone, ~10%
density 0.925 g/mL at 25 °C (lit.)
form liquid
functional group ketone
grade technical
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
Quality Level 100 
refractive index n20/D 1.455 (lit.)
  n20/D 1.46
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
storage temp. 2-8°C
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.
Packaging: 10, 50 mL in glass bottle
Preparation Note: isolated from natural oil of cedar-leaves
bp 84-86 °C/17 mmHg (lit.)
Density 0.925 g/mL at 25 °C (lit.)
Refractive Index n20/D 1.455 (lit.); n20/D 1.46
Storage Temp. 2-8°C
UNSPSC 12352100

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