Thujone

• Formula: C₁₀H₁₆O
• Molecular weight: 152.2334
• IUPAC Standard 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 Copy

  
• IUPAC Standard InChIKey: USMNOWBWPHYOEA-MRTMQBJTSA-N Copy
• CAS Registry Number: 546-80-5
• Chemical structure:
  This structure is also available as a 2d Mol file
• Species with the same structure:
  • 3-Isothujone
• Stereoisomers:
  • Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-
  • Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, [1S-(1α,4β,5α)]-
  • δ-Thujone
  • iso-3-Thujone
• Other names: Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, [1S-(1α,4α,5α)]-; α-Thujone; Thujone, cis; 3-Thujanone, (1S,4R,5R)-(-)-; Thujon; 3-Thujanone, (-)-; l-Thujone; 4-Methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one-, (1S,4R,5R)-; 3-Thujone; cis-Thujone; (Z)-Thujone; (-)-Thujone; Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1S,4R,5R)-; NSC 93742; (1S,4R,5R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one; 1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one
• Information on this page:
  • Kovats' RI, non-polar column, temperature ramp
  • References
  • Notes
• Other data available:
  • Mass spectrum (electron ionization)
  • Gas Chromatography
• Options:
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Kovats' RI, non-polar column, temperature ramp

Go To: Top, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

References

Go To: Top, Kovats' RI, non-polar column, temperature ramp, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Shatar S., 2005
Shatar S., Essential oil of Ferula ferulaoides from Western Mongolia, Chem. Nat. Compd. (Engl. Transl.), 2005, 41, 5, 607-608, https://doi.org/10.1007/s10600-005-0222-8 . [all data]

El-Ghorab, Fadel, et al., 2002
El-Ghorab, A.H.; Fadel, H.M.; El-Massry, K.F., The Egyptian Eucalyptus camaldulensis var. brevirostris: chemical compositions of the fruit volatile oil and antioxidant activity, Flavour Fragr. J., 2002, 17, 4, 306-312, https://doi.org/10.1002/ffj.1085 . [all data]

El-Massry, El-Ghorab, et al., 2002
El-Massry, K.F.; El-Ghorab, A.H.; Farouk, A., Antioxidant activity and volatile components of Egyptian Artemisia judaica L., Food Chem., 2002, 79, 3, 331-336, https://doi.org/10.1016/S0308-8146(02)00164-4 . [all data]

Kasali, Adio, et al., 2002
Kasali, A.A.; Adio, A.M.; Oyedeji, A.O.; Eshilokun, A.O.; Adefenwa, M., Volatile constituents of Boswellia serrata Roxb. (Burseraceae) bark, Flavour Fragr. J., 2002, 17, 6, 462-464, https://doi.org/10.1002/ffj.1124 . [all data]

Shawl, Srivastava, et al., 2002
Shawl, A.S.; Srivastava, S.K.; Syamasundar, K.V.; Tripathi, S.; Raina, V.K., Essential oil composition of Achillea millefolium L. growing wild in Kashmir, India, Flavour Fragr. J., 2002, 17, 3, 165-168, https://doi.org/10.1002/ffj.1074 . [all data]

Tzakou and Couladis, 2001
Tzakou, O.; Couladis, M., The essential oil of Micromeria graeca (L.) Bentham et Reichenb. growing in Greece, Flavour Fragr. J., 2001, 16, 2, 107-109, https://doi.org/10.1002/ffj.955 . [all data]

Adams, 2000
Adams, R.P., Systematics of the one seeded Juniperus of the eastern hemisphere based on leaf essential oils and random amplified polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 2000, 28, 6, 529-543, https://doi.org/10.1016/S0305-1978(99)00096-4 . [all data]

Adams, 1999
Adams, R.P., Systematics of multi-seeded eastern hemisphere Juniperus based on leaf essential oils and RAPD DNA fingerprinting, Biochem. Syst. Ecol., 1999, 27, 7, 709-725, https://doi.org/10.1016/S0305-1978(99)00016-2 . [all data]

Fournier, Hadjiakhoondi, et al., 1997
Fournier, G.; Hadjiakhoondi, A.; Leboeuf, M.; Cavé, A.; Charles, B., Essential oils of annonaceae. Part VII. Essential oils of Monanthotaxis declina (Sprague) verdcourt and Unonopsis guatterioides R. E. Fries, Flavour Fragr. J., 1997, 12, 2, 95-98, https://doi.org/10.1002/(SICI)1099-1026(199703)12:2<95::AID-FFJ611>3.0.CO;2-Z . [all data]

Notes

Go To: Top, Kovats' RI, non-polar column, temperature ramp, References

• Symbols used in this document:
  

  Tend	Final temperature
  Tstart	Initial temperature

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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