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2-Butanone, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-


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

Quantity Value Units Method Reference Comment
Deltafliquid  CcbGadzhiev, Gubareva, et al., 1984uncertain value: -41.54 ± 0.55 kcal/mol; Undetermined error
Quantity Value Units Method Reference Comment
Deltacliquid  CcbGadzhiev, Gubareva, et al., 1984uncertain value: -1888.6 ± 0.55 kcal/mol; Undetermined error

Mass spectrum (electron ionization)

Go To: Top, Condensed phase thermochemistry data, Gas Chromatography, 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

Spectrum

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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin F.H.JOHNSON, PRINCETON UNIVERSITY, PRINCETON, N.J., USA
NIST MS number 8458

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


Gas Chromatography

Go To: Top, Condensed phase thermochemistry data, Mass spectrum (electron ionization), 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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillarySE-30100.1427.8Tudor, 199740. m/0.35 mm/0.35 «mu»m

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-11414.Takeoka, Flath, et al., 199060. m/0.32 mm/0.25 «mu»m, He, 30. C @ 4. min, 2. K/min; Tend: 210. C
CapillaryDB-11414.Takeoka, Flath, et al., 199060. m/0.32 mm/0.25 «mu»m, He, 30. C @ 4. min, 2. K/min; Tend: 210. C
CapillaryDB-11413.Takeoka, Flath, et al., 199060. m/0.32 mm/0.25 «mu»m, He, 30. C @ 4. min, 2. K/min; Tend: 210. C
CapillaryDB-11414.Takeoka, Flath, et al., 199060. m/0.32 mm/0.25 «mu»m, He, 30. C @ 4. min, 2. K/min; Tend: 210. C

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

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Column type Active phase I Reference Comment
CapillaryHP-51436.Flach A., Dondon R.C., et al., 200430. m/0.25 mm/0.25 «mu»m, He, 4. K/min; Tstart: 50. C; Tend: 290. C
CapillaryDB-51433.Gómez, Ledbetter, et al., 1993He, 4. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 250. C

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

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Column type Active phase I Reference Comment
CapillaryHP-5MS1438.6Andriamaharavo, 201430. m/0.25 mm/0.25 «mu»m, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)

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

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Column type Active phase I Reference Comment
CapillaryDB-Wax1854.Sumitani, Suekane, et al., 1994He, 40. C @ 5. min, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 200. C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-11419.Hu, Liang, et al., 201030. m/0.25 mm/0.25 «mu»m, Helium, 50. C @ 3. min, 5. K/min, 250. C @ 2. min
CapillaryHP-5 MS1433.Forero, Quijano, et al., 200830. m/0.25 mm/0.25 «mu»m, Helium, 50. C @ 4. min, 4. K/min, 230. C @ 10. min
CapillaryDB-51440.Rout, Naik, et al., 200630. m/0.25 mm/0.25 «mu»m, He, 2. K/min, 200. C @ 60. min; Tstart: 60. C
CapillaryHP-51443.9Leffingwell and Alford, 200560. m/0.32 mm/0.25 «mu»m, He, 30. C @ 2. min, 2. K/min, 260. C @ 28. min
CapillaryDB-5 MS1433.Gomez and Ledbetter, 1994Helium, 4. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 250. C

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

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Column type Active phase I Reference Comment
CapillaryTR-5 MS1431.Kurashov, Mitrukova, et al., 201415. m/0.25 mm/0.25 «mu»m, Helium; Program: 35 0C (3 min) 2 0C/min -> 60 0C (3 min) 2 0C/min -> 80 0C (3 min) 4 0C/min -> 120 0C (3 min) 5 0C/min -> 150 0C (3 min) 15 0C/min -> 240 0C (10 min)
CapillaryTR-5 MS1444.Kurashov, Krylova, et al., 201315. m/0.25 mm/0.25 «mu»m, Helium; Program: 35 0C (3 min) 2 0C/min -> 60 0C (3 min) 2 0C/min -> 80 0C (3 min) 4 0C/min -> 120 0C (3 min) 5 0C/min -> 150 0C (3 mion) 15 0C/min -> 240 0C (10 min)
CapillaryVF-51433.Shivashankar, Roy, et al., 201230. m/0.25 mm/0.25 «mu»m, Helium; Program: 50 0C (2 min) 3 0C/min -> 200 0C (3 min) 10 0C/min -> 220 0C (8 min)
CapillaryVF-51432.Shivashankar, Roy, et al., 201230. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified
CapillaryHP-51405.Riu-Aumatell, Lopez-Tamames, et al., 2005Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-Innowax1825.Charoensiddhi and Anprung, 200830. m/0.25 mm/0.25 «mu»m, Helium, 50. C @ 10. min, 15. K/min, 240. C @ 19. min
CapillaryPEG-20M1838.Awano, Ishizaki, et al., 2005N2, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tstart: 70. C; Tend: 220. C
CapillaryInnowax1842.Joichi, Yomogida, et al., 200560. m/0.25 mm/0.25 «mu»m, He, 5. K/min, 240. C @ 30. min; Tstart: 60. C

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryInnowax FSC1849.Bardakci, Demirci, et al., 201260. m/0.25 mm/0.25 «mu»m, Helium; Program: 60 0C (10 min) 4 0C/min -> 220 0C 1 0C/min -> 240 0C

References

Go To: Top, Condensed phase thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, Notes

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

Gadzhiev, Gubareva, et al., 1984
Gadzhiev, S.N.; Gubareva, A.I.; Gerasimov, P.A.; Beregovykh, V.V., Thermochemical study of intermediate products in vitamin A synthesis, Izv. Vyssh. Uchebn. Zaved., Khim. Khim. Tekhnol., 1984, 27, 247-248. [all data]

Tudor, 1997
Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 1997, 779, 1-2, 287-297, https://doi.org/10.1016/S0021-9673(97)00453-6 . [all data]

Takeoka, Flath, et al., 1990
Takeoka, G.R.; Flath, R.A.; Mon, T.R.; Teranishi, R.; Guentert, M., Volatile Constituents of Apricot (Prunus armeniaca), J. Agric. Food Chem., 1990, 38, 2, 471-477, https://doi.org/10.1021/jf00092a031 . [all data]

Flach A., Dondon R.C., et al., 2004
Flach A.; Dondon R.C.; Singer R.B.; Koehler S.; Amaral M.D.E.; Marsaioli A.J., The chemistry of pollination in selected Brazilian maxillariinae orchids: Floral rewards and fragrance, J. Chem. Ecol., 2004, 30, 5, 1045-1056, https://doi.org/10.1023/B:JOEC.0000028466.50392.ed . [all data]

Gómez, Ledbetter, et al., 1993
Gómez, E.; Ledbetter, C.A.; Hartsell, P.L., Volatile compounds in apricot, plum, and their interspecific hybrids, J. Agric. Food Chem., 1993, 41, 10, 1669-1676, https://doi.org/10.1021/jf00034a029 . [all data]

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

Sumitani, Suekane, et al., 1994
Sumitani, H.; Suekane, S.; Nakatani, A.; Tatsuka, K., Changes in composition of volatile compounds in high pressure treated peach, J. Agric. Food Chem., 1994, 42, 3, 785-790, https://doi.org/10.1021/jf00039a037 . [all data]

Hu, Liang, et al., 2010
Hu, C.-D.; Liang, Y.-Z.; Guo, F.-Q.; Li, X.-R.; Wang, W.-P., Determination of essential oil composition from Osmanthus fragrans tea by GC-MS combined with a chemometric resolution method, Molecules, 2010, 15, 5, 3683-3693, https://doi.org/10.3390/molecules15053683 . [all data]

Forero, Quijano, et al., 2008
Forero, M.D.; Quijano, C.E.; Pino, J.A., Volatile compounds of Chile pepper (Capsicum annuum L. var. glabriusculum) at two ripening stages, Flavour Fragr. J., 2008, 24, 1, 25-30, https://doi.org/10.1002/ffj.1913 . [all data]

Rout, Naik, et al., 2006
Rout, P.K.; Naik, S.N.; Rao, Y.R., Composition of the concrete, absolute, headspace and essential oil of the flowers of Michelia champaca Linn., Flavour Fragr. J., 2006, 21, 6, 906-911, https://doi.org/10.1002/ffj.1742 . [all data]

Leffingwell and Alford, 2005
Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 2005, 4, 2, 899-915. [all data]

Gomez and Ledbetter, 1994
Gomez, E.; Ledbetter, C.A., Comparative study of the aromatic profiles of two different plum species: Prunus salicina Lindl and Prunus simonii L., J. Sci. Food Agric., 1994, 65, 1, 111-115, https://doi.org/10.1002/jsfa.2740650116 . [all data]

Kurashov, Mitrukova, et al., 2014
Kurashov, E.A.; Mitrukova, G.G.; Krylova, Yu.V., Variations in the component composition of essential oil of Ceratophyllum demersum (Ceratophyllaceae) during vegetation (in press), Plant Resources (Rastitel'nye Resursy), 2014, 1, 000-000. [all data]

Kurashov, Krylova, et al., 2013
Kurashov, E.A.; Krylova, Yu.V.; Mitrukova, G.G., Variations in component composition of essential oil of Potamogeton pusillus (Potamogetonaceae) dirong vegetation, Plant Resources (Rastitel'nye Resursy), 2013, 000-000. [all data]

Shivashankar, Roy, et al., 2012
Shivashankar, S.; Roy, T.K.; Moorthy, P.N.R., Headspace solid phase micro extraction and GC/MS analysis of the volatile components in seed and cake of Azadirachta indica A. juss, Chem. Bull. of Politechnika Univ. Timisoara, Romania, 2012, 57(71), 1, 1-6. [all data]

Riu-Aumatell, Lopez-Tamames, et al., 2005
Riu-Aumatell, M.; Lopez-Tamames, E.; Buxaderas, S., Assessment of the Volatile Composition of Juices of Apricot, Peach, and Pear According to Two Pectolytic Treatments, J. Agric. Food Chem., 2005, 53, 20, 7837-7843, https://doi.org/10.1021/jf051397z . [all data]

Charoensiddhi and Anprung, 2008
Charoensiddhi, S.; Anprung, P., Bioacrive compounds and volatile compounds of Thai bael fruit (Aegle marmelos (L.) Correa) as a valuable source for functional food ingredients, Internat. Food Res. J., 2008, 15, 3, 287-295. [all data]

Awano, Ishizaki, et al., 2005
Awano, K.; Ishizaki, S.; Takazawa, O.; Kitahara, T., Analysis of ambergris tincture, Flavour Fragr. J., 2005, 20, 1, 18-21, https://doi.org/10.1002/ffj.1413 . [all data]

Joichi, Yomogida, et al., 2005
Joichi, A.; Yomogida, K.; Awano, K.; Ueda, Y., Volatile components of tea-scented modern roses and ancient Chinese roses, Flavour Fragr. J., 2005, 20, 2, 152-157, https://doi.org/10.1002/ffj.1388 . [all data]

Bardakci, Demirci, et al., 2012
Bardakci, H.; Demirci, B.; Yesilada, E.; Kirmizibekmez, H.; Naser, K.H.C., Chemical composition of the essential oil of the subterranean parts of Valeriana alliariifolia, Rec. Nat. Prod., 2012, 6, 1, 89-92. [all data]


Notes

Go To: Top, Condensed phase thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, References