3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-

• Formula: C₁₃H₂₀O
• Molecular weight: 192.2973
• IUPAC Standard InChI: InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+ Copy

  
• IUPAC Standard InChIKey: PSQYTAPXSHCGMF-BQYQJAHWSA-N Copy
• CAS Registry Number: 14901-07-6
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
  The 3d structure may be viewed using Java or Javascript.
• Species with the same structure:
  • trans-β-Ionone
  • β-Ionone isomer # 2
• Other names: 4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one; β-Ionone; β-Cyclocitrylideneacetone; Ionone, β-; 4-(2,6,6-Trimethyl-1-cyclohexen-l-yl)-3-buten-2-one; 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one; 4-(2,6,6-trimethyl-1-cyclohexene-1-yl)-3-buten-2-one; 4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one; NSC 402758; 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one (β-ionone); β-Ionene; 3-Buten-2-one,4-[2,6,6-trimethyl-cyclohexen-1-yl]-; 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one
• Information on this page:
  • Condensed phase thermochemistry data
  • Phase change data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • UV/Visible spectrum
  • Gas Chromatography
  • References
  • Notes
• Options:
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Condensed phase thermochemistry data

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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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Phase change data

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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: William E. Acree, Jr., James S. Chickos

Enthalpy of vaporization

IR Spectrum

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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

Gas Phase Spectrum

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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

Mass spectrum (electron ionization)

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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

Spectrum

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Additional Data

UV/Visible spectrum

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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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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Additional Data

Gas Chromatography

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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

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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

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

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Normal alkane RI, non-polar column, temperature ramp

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Normal alkane RI, non-polar column, custom temperature program

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References

Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, Notes

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

Gerasimov, Gubareva, et al., 1985
Gerasimov, P.A.; Gubareva, A.I.; Beregovykh, V.V.; Blokh, E.L., The Physicochemical properties of a ψ- and β-ionones, Russ. J. Phys. Chem. (Engl. Transl.), 1985, 59, 1712-1713. [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Serpinskii, Voitkevich, et al., 1957
Serpinskii, V.V.; Voitkevich, S.A.; Lyuboshits, N.Yu., Zh. Fiz. Khim., 1957, 31, 1278. [all data]

Perkampus and Braunschweig, 1966
Perkampus, H.-H.; Braunschweig, T.H., UV atlas of organic compounds, 1966, 1, B4/8. [all data]

Zhao C.X., Li, et al., 2006
Zhao C.X.; Li, X.N.; Liang Y.Z.; Fang H.Z.; Huang L.F.; Guo F.Q., Comparative analysis of chemical components of essential oils from different samples of Rhododendron with the help of chemometrics methods, Chemom. Intell. Lab. Syst., 2006, 82, 1-2, 218-228, https://doi.org/10.1016/j.chemolab.2005.08.008 . [all data]

Wang, Finn, et al., 2005
Wang, Y.; Finn, C.; Qian, M.C., Impact of Growing Environment on Chickasaw Blackberry ( Rubus L.) Aroma Evaluated by Gas Chromatography Olfactometry Dilution Analysis, J. Agric. Food Chem., 2005, 53, 9, 3563-3571, https://doi.org/10.1021/jf048102m . [all data]

Klesk, Qian, et al., 2004
Klesk, K.; Qian, M.; Martin, R.R., Aroma extract dilution analysis of cv. meeker (Rubus idaeus L.) red raspberries from Oregon and Washington, J. Agric. Food Chem., 2004, 52, 16, 5155-5161, https://doi.org/10.1021/jf0498721 . [all data]

Carrer, Vanderlinde, et al., 2007
Carrer, R.P.; Vanderlinde, R.; Dutra, S.; Marcon, A.; Echeverrigaray, S., Essential oil variation among Brazilian accessions of Salvia guaranitica L., Flavour Fragr. J., 2007, 22, 5, 430-434, https://doi.org/10.1002/ffj.1817 . [all data]

Najafpour Navaei, Mirza, et al., 2006
Najafpour Navaei, M.; Mirza, M.; Dini, M., Chemical composition of the essential oils of Rubia tinctorum L. aerial parts from Iran, Flavour Fragr. J., 2006, 21, 3, 519-520, https://doi.org/10.1002/ffj.1667 . [all data]

Letchamo, Ward, et al., 2004
Letchamo, W.; Ward, W.; Heard, B.; Heard, D., Essential oil of Valeriana officinalis L. cultivars and their antimicrobial activity as influenced by harvesting time under commercial organic cultivation, J. Agric. Food Chem., 2004, 52, 12, 3915-3919, https://doi.org/10.1021/jf0353990 . [all data]

Notes

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• Symbols used in this document:
  

  ΔcH°liquid	Enthalpy of combustion of liquid at standard conditions
  ΔfH°liquid	Enthalpy of formation of liquid at standard conditions
  ΔvapH	Enthalpy of vaporization

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