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3-Heptanone, 5-methyl-

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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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Kenneth Kroenlein director

Quantity Value Units Method Reference Comment
Tboil432.7KN/AAldrich Chemical Company Inc., 1990BS
Tboil431.KN/ABrokaw and Brode, 1948Uncertainty assigned by TRC = 2. K; TRC
Tboil435.KN/ANazarov, 1940Uncertainty assigned by TRC = 3. K; TRC
Tboil431.KN/APowell and Secoy, 1931Uncertainty assigned by TRC = 3. K; TRC

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


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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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 CONTINENTAL OIL CO., PONCA CITY, OKLA, USA
NIST MS number 35101

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

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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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryHP-1110.926.Héberger and Görgényi, 199950. m/0.32 mm/1.05 «mu»m, N2
CapillaryHP-150.922.Héberger and Görgényi, 199950. m/0.32 mm/1.05 «mu»m, N2
CapillaryHP-170.923.Héberger and Görgényi, 199950. m/0.32 mm/1.05 «mu»m, N2
CapillaryHP-190.924.Héberger and Görgényi, 199950. m/0.32 mm/1.05 «mu»m, N2

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryHP-Innowax110.1219.5Héberger and Görgényi, 199930. m/0.32 mm/0.5 «mu»m
CapillaryHP-Innowax90.1213.0Héberger and Görgényi, 199930. m/0.32 mm/0.5 «mu»m

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

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Column type Active phase I Reference Comment
CapillaryHP-5943.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-5939.Rostad and Pereira, 198630. m/0.26 mm/0.25 «mu»m, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min

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

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Column type Active phase I Reference Comment
CapillaryHP-5962.García, Alvarez, et al., 200250. m/0.2 mm/0.33 «mu»m, He; Program: 50C(2min) => 5C/min => 150C => 10C/min => 250C(30min)

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-160.922.Amboni, Junkes, et al., 2002 

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-101931.Zenkevich, Eliseenkov, et al., 201125. m/0.20 mm/0.25 «mu»m, Nitrogen, 6. K/min; Tstart: 40. C; Tend: 240. C
CapillaryDB-5944.Bos, Woerdenbag, et al., 200730. m/0.26 mm/0.25 «mu»m, He, 3. K/min; Tstart: 60. C; Tend: 240. C
CapillaryDB-5944.Elfami, Bos, et al., 200730. m/0.26 mm/0.25 «mu»m, Helium, 3. K/min; Tstart: 60. C; Tend: 290. C
CapillaryDB-5944.Elfami, Komar, et al., 200630. m/0.26 mm/0.25 «mu»m, Helium, 3. K/min; Tstart: 60. C; Tend: 290. C
CapillaryDB-5944.Morteza-Semnani, Akbarzadeh, et al., 200630. m/0.25 mm/0.25 «mu»m, He, 4. K/min; Tstart: 60. C; Tend: 220. C
CapillaryDB-5952.Chaverri and Cicció, 200530. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 60. C; Tend: 240. C
CapillaryDB-1960.Palá-Paúl, Pérez-Alonso, et al., 200550. m/0.25 mm/0.25 «mu»m, N2, 4. K/min; Tstart: 95. C; Tend: 240. C
CapillaryDB-5954.Ruberto, Biondi, et al., 200230. m/0.25 mm/0.25 «mu»m, He, 2. K/min; Tstart: 60. C; Tend: 300. C

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

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Column type Active phase I Reference Comment
CapillaryHP-1922.Junkes, Amboni, et al., 2004Program: not specified
CapillaryPolydimethyl siloxane922.Junkes, Castanho, et al., 2003Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryInnowax1266.Kaya, Baser, et al., 199960. m/0.25 mm/0.25 «mu»m, He, 60. C @ 10. min; Tend: 220. C
CapillaryHP-Innowax FSC1266.Baser, Kirimer, et al., 1997He, 60. C @ 10. min, 4. K/min, 240. C @ 10. min; Column length: 60. m; Column diameter: 0.25 mm

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryInnowax FSC1265.Baser, Demirci, et al., 200960. m/0.25 mm/0.25 «mu»m, Helium; Program: 60 0C (10 min) 4 0C/min -> 220 0C (10 min) 1 0C/min -> 240 0C
CapillaryInnowax FSC1265.Baser, Özek, et al., 200460. m/0.25 mm/0.25 «mu»m, He; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C
CapillaryHP-Innowax FSC1265.Demirci, Baser, et al., 200360. m/0.25 mm/0.25 «mu»m, He; Program: 60C (10min) => 4C/min => 220C (10min) => 1C/min => 240C
CapillaryHP-Innowax1266.Baser, Demirci, et al., 200260. m/0.25 mm/0.25 «mu»m, He; Program: 60 0C (10 min) 4 K/min -> 220 0C (10 min) 1 K/min -> 240 0C
CapillaryHP-Innowax1267.Tabanca, Kirimer, et al., 200160. m/0.25 mm/0.25 «mu»m, He; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C

Lee's RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-5149.25Rostad and Pereira, 198630. m/0.26 mm/0.25 «mu»m, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min

References

Go To: Top, Phase change 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.

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Brokaw and Brode, 1948
Brokaw, G.Y.; Brode, W.R., Asymmetric induction and racemization in compounds containing the optically active 2-methylbutyl (active amyl) radical, J. Org. Chem., 1948, 13, 194. [all data]

Nazarov, 1940
Nazarov, I.N., Izv. Akad. Nauk SSSR, 1940, 1940, 545. [all data]

Powell and Secoy, 1931
Powell, S.G.; Secoy, C.H., The Constitution of Homimesityl Oxide, J. Am. Chem. Soc., 1931, 53, 765. [all data]

Héberger and Görgényi, 1999
Héberger, K.; Görgényi, M., Principal component analysis of Kováts indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 1999, 845, 1-2, 21-31, https://doi.org/10.1016/S0021-9673(99)00323-4 . [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]

Rostad and Pereira, 1986
Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 6, 328-334, https://doi.org/10.1002/jhrc.1240090603 . [all data]

García, Alvarez, et al., 2002
García, D.; Alvarez, A.; Tornos, P.; Fernandez, A.; Sáenz, T., Gas chromatographic-mass spectrometry study of the essential oils of Pimenta racemosa var. terebinthina and P. racemosa var. grisea, Z. Naturforsch., 2002, 57c, 449-451. [all data]

Amboni, Junkes, et al., 2002
Amboni, R.D.DeM.C.; Junkes, B. daS.; Yunes, R.A.; Heinzen, V.E.F., Quantitative structure-property relationships study of chromatographic retention indices and normal boiling points for oxo compounds using the semi-empirical topological method, J. Mol. Struct. (Theochem), 2002, 586, 1-3, 71-80, https://doi.org/10.1016/S0166-1280(02)00062-3 . [all data]

Zenkevich, Eliseenkov, et al., 2011
Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N.; Zhakovskaya, Z.A.; Khoroshko, L.O., Gas chromatographic identification of chlorination products of aliphatic ketones, J. Chromatogr., 2011, 1218, 21, 3291-3299, https://doi.org/10.1016/j.chroma.2010.12.056 . [all data]

Bos, Woerdenbag, et al., 2007
Bos, R.; Woerdenbag, H.J.; Kayser, O.; Quax, W.J.; Ruslan, K.; Elfami, Essential oil constituents of Piper cubeba L. fils. from Indonesia, J. Essent. Oil Res., 2007, 19, 1, 14-17, https://doi.org/10.1080/10412905.2007.9699217 . [all data]

Elfami, Bos, et al., 2007
Elfami; Bos, R.; Ruslan, K.; Woerdenbag, H.J.; Kayser, P.; Quax, W.J., Essential Oil Constituents of Piper cubeba from Indonesia, 2007, 53-60. [all data]

Elfami, Komar, et al., 2006
Elfami, R.B.; Komar, R.; Woerdenbag, H.J.; Kayser, P.; Quax, W.J., Essential oil constituents of Piper cubeba from Indonesia, 2006, retrieved from http://dissertations.ub.rug.nl/FILES/facultiew/science/2006/elfahmi/05c5.pdf. [all data]

Morteza-Semnani, Akbarzadeh, et al., 2006
Morteza-Semnani, K.; Akbarzadeh, M.; Changizi, S., Essential oils composition of Stachys byzantina, S. inflata, S. lavandulifolia and S. laxa from Iran, Flavour Fragr. J., 2006, 21, 2, 300-303, https://doi.org/10.1002/ffj.1594 . [all data]

Chaverri and Cicció, 2005
Chaverri, C.; Cicció, J.F., Essential oil of trees of the genus Ocotea (Lauraceae) in Costa Rica. I. Ocotea brenesii, Rev. Biol. Trop., 2005, 53, 3-4, 431-436, https://doi.org/10.15517/rbt.v53i3-4.14611 . [all data]

Palá-Paúl, Pérez-Alonso, et al., 2005
Palá-Paúl, J.; Pérez-Alonso, M.; Velasco-Negueruela, A.; Vadaré, J.; Villa, A.M.; Sanz, J.; Brophy, J.J., Analysis of the essential oil composition from the different parts of Eryngium glaciale Boiss. from Spain, J. Chromatogr. A, 2005, 1094, 1-2, 179-182, https://doi.org/10.1016/j.chroma.2005.09.029 . [all data]

Ruberto, Biondi, et al., 2002
Ruberto, G.; Biondi, D.; Barbagallo, C.; Meli, R.; Savoca, F., Constituents of stem and flower oils of Helichrysum litoreum Guss., Flavour Fragr. J., 2002, 17, 1, 46-48, https://doi.org/10.1002/ffj.1037 . [all data]

Junkes, Amboni, et al., 2004
Junkes, B.S.; Amboni, R.D.M.C.; Yunes, R.A.; Heinzen, V.E.F., Application of the semi-empirical topological index in quantitative structure-chromatographic retention relationship (QSRR) studies of aliphatic ketones and aldehydes on stationary phases of different polarity, J. Braz. Chem. Soc., 2004, 15, 2, 183-189, https://doi.org/10.1590/S0103-50532004000200005 . [all data]

Junkes, Castanho, et al., 2003
Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2003, 2, 1, 33-49. [all data]

Kaya, Baser, et al., 1999
Kaya, A.; Baser, K.H.C.; Demirci, B.; Koca, F., The essential oil of Acinos alpinus (L.) Moench growing in Turkey, Flavour Fragr. J., 1999, 14, 1, 55-59, https://doi.org/10.1002/(SICI)1099-1026(199901/02)14:1<55::AID-FFJ784>3.0.CO;2-Q . [all data]

Baser, Kirimer, et al., 1997
Baser, K.H.C.; Kirimer, N.; Duman, H., Composition of the essential oil of Micromeria dolichodontha P. H. Davis, Flavour Fragr. J., 1997, 12, 4, 289-291, https://doi.org/10.1002/(SICI)1099-1026(199707)12:4<289::AID-FFJ640>3.0.CO;2-A . [all data]

Baser, Demirci, et al., 2009
Baser, K.H.C.; Demirci, B.; Kurkcuoglu, M.; Satin, F.; Tumen, G., Comparative morphological and phytochemical charactertization of Salvia cadmica and S. smyrnaea, Pak. J. Bot., 2009, 41, 4, 1545-1555. [all data]

Baser, Özek, et al., 2004
Baser, K.H.C.; Özek, T.; Kirimer, N.; Deliorman, D.; Ergun, F., Composition of the essential oils of Galium aparine L. and Galium odoratum (L.) Scop. from Turkey, J. Essent. Oil Res., 2004, 16, 4, 305-307, https://doi.org/10.1080/10412905.2004.9698728 . [all data]

Demirci, Baser, et al., 2003
Demirci, B.; Baser, K.H.C.; Yildiz, B.; Bahcecioglu, Z., Composition of the essential oils of six endemic Salvia spp. from Turkey, Flavour Fragr. J., 2003, 18, 2, 116-121, https://doi.org/10.1002/ffj.1173 . [all data]

Baser, Demirci, et al., 2002
Baser, K.H.C.; Demirci, B.; Kirimer, N.; Satil, F.; Tumen, G., The essential oils of Thymus migricus and T. fedtschenkoi var. handelii from Turkey, Flavour Fragr. J., 2002, 17, 1, 41-45, https://doi.org/10.1002/ffj.1036 . [all data]

Tabanca, Kirimer, et al., 2001
Tabanca, N.; Kirimer, N.; Demirci, B.; Demirci, F.; Can Baser, K.H., Composition and antimicrobial activity of the essential oils of Micromeria cristata subsp. phrygia and the enantiomeric distribution of borneol, J. Agric. Food Chem., 2001, 49, 9, 4300-4303, https://doi.org/10.1021/jf0105034 . [all data]


Notes

Go To: Top, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, References