Thujone

CAS Registry Number®

546-80-5

CAS Name

Thujone

Molecular Formula

C10H16O

Molecular Mass

152.23

Cite this Page

Thujone.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=546-80-5 (retrieved 2025-03-28) (CAS RN: 546-80-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Boiling Point (1)

    44 °C @ Press: 2 Torr

  • Melting Point (2)

    <25 °C

  • Density (1)

    0.9212 g/cm³ @ Temp: 20 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1

InChIKey

InChIKey=USMNOWBWPHYOEA-MRTMQBJTSA-N

SMILES

C(C)(C)[C@]12[C@](C1)([C@@H](C)C(=O)C2)[H]

Canonical SMILES

O=C1CC2(CC2C1C)C(C)C

Other Names for this Substance

  • Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1S,4R,5R)-
  • 3-Thujanone, (1S,4R,5R)-(-)-
  • Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, [1S-(1α,4α,5α)]-
  • (1S,4R,5R)-4-Methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one
  • α-Thujone

View All

Deleted or Replaced CAS Registry Numbers

1310340-03-4, 2407704-71-4

CAS INSIGHTSTM
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