Thymoquinone

• Formula: C₁₀H₁₂O₂
• Molecular weight: 164.2011
• IUPAC Standard InChI: InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3 Copy

  
• IUPAC Standard InChIKey: KEQHJBNSCLWCAE-UHFFFAOYSA-N Copy
• CAS Registry Number: 490-91-5
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Other names: 2,5-Cyclohexadiene-1,4-dione, 2-methyl-5-(1-methylethyl)-; p-Mentha-3,6-diene-2,5-dione; p-Cymene-2,5-dione; Thymoquinon; 2-Isopropyl-5-methylbenzoquinone; 2,5-Cyclohexadiene-1,4-dione, 5-isopropyl-2-methyl-; 2-Isopropyl-5-methyl-1,4-benzoquinone; 2-Methyl-5-isopropyl-1,4-benzoquinone; 2-Methyl-5-isopropyl-p-benzoquinone; 5-Isopropyl-2-methyl-1,4-benzoquinone; 5-Isopropyl-2-methyl-p-benzoquinone; 2-Methyl-5-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione; 2-Isopropyl-5-methyl-p-benzoquinone; NSC 2228; thymolquinone
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• Information on this page:
  • Normal alkane RI, non-polar column, custom temperature program
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • Phase change data
  • Gas phase ion energetics data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
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Normal alkane 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, Normal alkane 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.

Cao, Li, et al., 2011
Cao, H.; Li, Z.; Chen, X., QSRR study of GC retention indices of volatile compounds emitted from Mosla chinensis Maxim. by multiply linear regression, Chin. J. Chem., 2011, 29, 10, 2187-2196, https://doi.org/10.1002/cjoc.201180379 . [all data]

Jordan, Martinez, et al., 2006
Jordan, M.J.; Martinez, R.M.; Goodner, K.L.; Baldwin, E.A.; Sotomayor, J.A., Seasonal variation of Thymus hyemalis Lange and Spanish Thymus vulgaris L. essential oils composition, Ind. Crops Prod., 2006, 24, 3, 253-263, https://doi.org/10.1016/j.indcrop.2006.06.011 . [all data]

Belhattab, Larous, et al., 2005
Belhattab, R.; Larous, L.; Figueiredo, A.C.; Santos, P.A.G.; Barroso, J.G.; Pedro, L.G., Origanum glandulosum Desf. grown wild in Algeria: essential oil composition and glycosidic bound volatiles, Flavour Fragr. J., 2005, 20, 2, 209-212, https://doi.org/10.1002/ffj.1387 . [all data]

Sotomayor, Martínez, et al., 2004
Sotomayor, J.A.; Martínez, R.M.; García, A.J.; Jordán, M.J., Thymus zygis Subsp. Gracilis: watering level effect on phytomass production and essential oil quality, J. Agric. Food Chem., 2004, 52, 17, 5418-5424, https://doi.org/10.1021/jf0496245 . [all data]

Jordán, Martínez, et al., 2003
Jordán, M.J.; Martínez, R.M.; Cases, M.A.; Sotomayor. J.A., Watering level effect on Thymus hyemalis lange essential oil yield and composition, J. Agric. Food Chem., 2003, 51, 18, 5420-5427, https://doi.org/10.1021/jf034335m . [all data]

Weyerstahl, Marschall, et al., 1997
Weyerstahl, P.; Marschall, H.; Seelmann, I.; Kaul, V.K., Constituents of the flower essential oil of Ageratina adenophora (Spreng.) K. et R. from India, Flavour Fragr. J., 1997, 12, 6, 387-396, https://doi.org/10.1002/(SICI)1099-1026(199711/12)12:6<387::AID-FFJ677>3.0.CO;2-F . [all data]

Notes

Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References

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