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:
  • Van Den Dool and Kratz RI, non-polar column, custom temperature program
  • References
  • Notes
• Other data available:
  • Mass spectrum (electron ionization)
  • Gas Chromatography
• Options:
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Van Den Dool and Kratz RI, non-polar column, custom temperature program

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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, Van Den Dool and Kratz RI, non-polar column, custom temperature program, Notes

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

Andriamaharavo, 2014
Andriamaharavo, N.R., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]

Cardeal, da Silva, et al., 2006
Cardeal, Z.L.; da Silva, M.D.R.G.; Marriott, P.J., Comprehensive two-dimensional gas chromatography/mass spectrometric analysis of pepper volatiles, Rapid Commun. Mass Spectrom., 2006, 20, 19, 2823-2836, https://doi.org/10.1002/rcm.2665 . [all data]

Akpulat, Tepe, et al., 2005
Akpulat, H.A.; Tepe, B.; Sokmen, A.; Daferera, D.; Polissiou, M., Composition of the essential oils of Tanacetum argyrophyllum (C. Koch) Tvzel. var. argyrophyllum and Tanacetum parthenium (L.) Schultz Bip. (Asteraceae) from Turkey, Biochem. Syst. Ecol., 2005, 33, 5, 511-516, https://doi.org/10.1016/j.bse.2004.10.006 . [all data]

Sacchetti, Maietti, et al., 2005
Sacchetti, G.; Maietti, S.; Muzzoli, M.; Scaglianti, M.; Manfredini, S.; Radice, M.; Bruni, R., Comparative evaluation of 11 essential oils of different origin as functional antioxidants, antiradicals and antimicrobials in foods, Food Chem., 2005, 91, 4, 621-632, https://doi.org/10.1016/j.foodchem.2004.06.031 . [all data]

Mondello, Dugo, et al., 1995
Mondello, L.; Dugo, P.; Basile, A.; Dugo, G., Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures, J. Microcolumn Sep., 1995, 7, 6, 581-591, https://doi.org/10.1002/mcs.1220070605 . [all data]

Notes

Go To: Top, Van Den Dool and Kratz RI, non-polar column, custom temperature program, References

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