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89230

α,β-Thujone

Name: <I>α,β</I>-Thujone
Brand: ALDRICH

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

Synonym(s):

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

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About This Item

Empirical Formula (Hill Notation):

C₁₀H₁₆O

CAS Number:

76231-76-0

Molecular Weight:

152.23

NACRES:

NA.22

PubChem Substance ID:

57653335

UNSPSC Code:

12352100

MDL number:

MFCD00135597

Form:

liquid

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Properties

Quality Segment

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

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Pictograms

GHS07

Signal Word

Warning

Hazard Codes

H302

Precautionary Statements

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

WGK 3

Flash Point (°F)

No data available

Flash Point (°C)