7-Oxabicyclo[2.2.1]heptane, 1-methyl-4-(1-methylethyl)-


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

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
46.1303.AStephenson and Malanowski, 1987Based on data from 288. to 449. K.

Mass spectrum (electron ionization)

Go To: Top, Phase change 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 TNO Volatile Compounds in Food - Chemical Concepts
NIST MS number 249419

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, Phase change 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-30100.1018.9Tudor, 199740. m/0.35 mm/0.35 μm

Kovats' RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-51016.Viña and Murillo, 200330. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 0.5 K/min, 250. C @ 10. min

Kovats' RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryInnowax1188.Viña and Murillo, 200330. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 0.5 K/min, 250. C @ 10. min

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

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-5MS1016.Pino, Mesa, et al., 200530. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
CapillarySPB-11001.Chisholm, Wilson, et al., 200325. m/0.25 mm/0.25 μm, 35. C @ 10. min, 4. K/min; Tend: 225. C
CapillarySPB-51016.Pino, Marbot, et al., 200330. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
CapillaryCP Sil 5 CB1010.Pino, Marbot, et al., 200250. m/0.32 mm/0.4 μm, He, 60. C @ 10. min, 3. K/min, 280. C @ 60. min
CapillaryRTX-51016.Shellie, Mondello, et al., 200230. m/0.25 mm/0.25 μm, He, 45. C @ 6. min, 3. K/min; Tend: 250. C
CapillaryRTX-51023.Shellie, Mondello, et al., 200230. m/0.25 mm/0.25 μm, He, 45. C @ 6. min, 3. K/min; Tend: 250. C
CapillarySPB-11001.Chisholm, Wilson, et al., 200115. m/0.25 mm/0.25 μm, 35. C @ 3. min, 6. K/min, 225. C @ 10. min
CapillaryCP Sil 5 CB1006.Pfeifhofer, 200050. m/0.22 mm/0.13 μm, H2, 4. K/min, 300. C @ 10. min; Tstart: 40. C
CapillaryMethyl Silicone1014.Sumathykutty, Rao, et al., 199950. m/0.25 mm/0.17 μm, N2, 2. K/min; Tstart: 80. C; Tend: 200. C
CapillarySPB-1998.Chen, Huang, et al., 199860. m/0.32 mm/0.25 μm, N2, 4. K/min, 200. C @ 20. min; Tstart: 40. C
CapillaryMethyl Silicone1011.Píry, Príbela, et al., 199525. m/0.2 mm/0.3 μm, He, 2. K/min; Tstart: 40. C; Tend: 200. C
CapillaryDB-11011.Combariza, Tirado, et al., 199460. m/0.25 mm/0.25 μm, He, 70. C @ 5. min, 2.5 K/min, 250. C @ 15. min

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

View large format table.

Column type Active phase I Reference Comment
CapillaryBPX-51033.Elmore, Erbahadir, et al., 199750. m/0.32 mm/0.5 μm, He; Program: 0C (5min) => 40C/min => 40C (2min) => 10C/min => 280C
CapillarySE-521014.Mondello, Dugo, et al., 199560. m/0.32 mm/0.40 μm, He; Program: 45 C (6 min) 3 C/min -> 111 0C 2 C/min -> 160 C 3 C/min -> 300 C (15 min)

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1169.Varming, Andersen, et al., 200630. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 6. K/min, 240. C @ 25. min
CapillarySupelcowax-101199.Riu-Aumatell, Lopez-Tamames, et al., 200530. m/0.25 mm/0.25 μm, He, 60. C @ 5. min, 3. K/min, 240. C @ 10. min
CapillaryCarbowax 20M1198.Verzera, Campisi, et al., 200560. m/0.25 mm/0.25 μm, He, 45. C @ 0.17 min, 2. K/min; Tend: 250. C
CapillaryDB-Wax1171.Varming, Petersen, et al., 200430. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 6. K/min, 240. C @ 25. min
CapillarySupelcowax1186.Chisholm, Wilson, et al., 200325. m/0.25 mm/0.25 μm, 35. C @ 5. min, 4. K/min, 225. C @ 10. min
CapillaryAT-Wax1164.Pino, Marbot, et al., 200260. m/0.32 mm/0.25 μm, He, 65. C @ 10. min, 2. K/min, 250. C @ 60. min
CapillaryCP-Wax 52CB1198.Verzera, Campisi, et al., 200160. m/0.25 mm/0.25 μm, He, 45. C @ 0.17 min, 2. K/min; Tend: 250. C
CapillaryCarbowax 20M1175.Mondello, Dugo, et al., 199560. m/0.32 mm/0.425 μm, He, 45. C @ 3. min, 3. K/min, 300. C @ 20. min
CapillaryCarbowax 20M1192.Píry, Príbela, et al., 199550. m/0.2 mm/0.2 μm, He, 30. C @ 2. min, 4. K/min, 170. C @ 20. min
CapillaryDB-Wax1177.Combariza, Tirado, et al., 199460. m/0.25 mm/0.25 μm, He, 50. C @ 10. min, 2. K/min, 150. C @ 20. min
CapillaryCarbowax 20M1188.Chen, Kuo, et al., 1986He, 50. C @ 5. min, 2. K/min, 200. C @ 40. min; Column length: 50. m; Column diameter: 0.32 mm

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

View large format table.

Column type Active phase I Reference Comment
CapillarySupelcowax-101176.Bianchi, Careri, et al., 200730. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min)
CapillarySupelcowax-101179.Bianchi, Careri, et al., 200730. m/0.25 mm/0.25 μm, He; Program: 40C(1min) => 10C/min => 120C => 15C/min => 200C (1min)
CapillarySupelcowax-101180.da Porto, Pizzale, et al., 200330. m/0.32 mm/0.3 μm; Program: 60C(8min) => 8C/min => 170C => 13C/min => 240C(20min)

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryCP-Sil 5 CB1006.Mothana, Hasson, et al., 201130. m/0.25 mm/0.26 μm, Nitrogen, 3. K/min, 280. C @ 22. min; Tstart: 45. C
CapillaryDB-51016.Porto, Decorti, et al., 200930. m/0.25 mm/0.25 μm, Helium, 45. C @ 3. min, 3. K/min, 250. C @ 5. min
CapillaryDB-11010.Kumazawa, Itobe, et al., 200830. m/0.25 mm/0.25 μm, He, 5. K/min; Tstart: 30. C; Tend: 210. C
CapillaryZB-51014.Mohottalage, Tabacchi, et al., 200730. m/0.25 mm/0.25 μm, 60. C @ 5. min, 4. K/min, 220. C @ 20. min
CapillaryDB-11016.Khajeh, Yamini, et al., 200560. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 4. K/min; Tend: 250. C
CapillaryDB-51014.Tellez, Khan, et al., 200430. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C
CapillarySE-301017.Iñigo, Palá-Paúl, et al., 200250. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 70. C; Tend: 240. C
CapillaryHP-51018.Gallori, Flamini, et al., 200130. m/0.25 mm/0.25 μm, N2, 60. C @ 10. min, 5. K/min; Tend: 220. C
CapillaryRSL-2001009.Jirovetz, Puschmann, et al., 200060. m/0.32 mm/0.25 μm, H2, 6. K/min; Tstart: 40. C; Tend: 250. C
CapillaryDB-11006.Sagrero-Nieves and Bartley, 199660. m/0.32 mm/0.50 μm, He, 50. C @ 1. min, 8. K/min, 250. C @ 6. min
CapillaryDB-11008.Stashenko, Puertas, et al., 199660. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 2.5 K/min; Tend: 250. C
CapillaryDB-11009.Tirado, Stashenko, et al., 199560. m/0.25 mm/0.25 μm, He, 70. C @ 5. min, 2.5 K/min; Tend: 270. C
CapillaryDB-11009.Tirado, Stashenko, et al., 199560. m/0.25 mm/0.25 μm, He, 70. C @ 5. min, 2.5 K/min; Tend: 270. C
CapillaryOV-1011010.Yang and Sugisawa, 1990N2, 2. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 80. C; Tend: 200. C
CapillaryOV-1011010.Yang and Sugisawa, 1990N2, 2. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 80. C; Tend: 200. C
CapillaryBP-11006.Brophy, Davies, et al., 1989H2, 40. C @ 1. min, 10. K/min; Column length: 50. m; Column diameter: 0.30 mm; Tend: 250. C
CapillarySE-30+Igepal1018.Shibamoto and Jennings, 19771. K/min; Column length: 100. m; Column diameter: 0.25 mm; Tstart: 70. C; Tend: 170. C
CapillarySE-30+Igepal1023.Shibamoto and Jennings, 19771. K/min; Column length: 100. m; Column diameter: 0.25 mm; Tstart: 70. C; Tend: 170. C

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

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Column type Active phase I Reference Comment
CapillaryDB-51018.Porto, Decorti, et al., 200930. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryDB-51023.Porto, Decorti, et al., 200930. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryHP-51008.Riu-Aumatell, Lopez-Tamames, et al., 2005Program: not specified
CapillarySE-301010.Vinogradov, 2004Program: not specified
CapillaryDB-51016.Isidorov, Zenkevich, et al., 1997Program: not specified
CapillaryPolydimethyl siloxanes1012.Zenkevich, 1997Program: not specified
CapillaryDB-51014.Storer, Elmore, et al., 199330. m/0.32 mm/1. μm; Program: 0C(5min) => 60C/min => 60C (5min) => 4C/min => 250C (5min)
CapillaryOV-1011010.Shibamoto, 1987Program: not specified
PackedOV-1011000.Swigar and Silverstein, 1981N2, Chromosorb G 60-80mesh DMCS; Column length: 2.5 m; Program: not specified

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1195.Kumazawa, Itobe, et al., 200830. m/0.25 mm/0.25 μm, He, 5. K/min; Tstart: 30. C; Tend: 210. C
CapillaryHP-Innowax1178.Soria, Sanz, et al., 200850. m/0.20 mm/0.20 μm, Helium, 45. C @ 2. min, 4. K/min, 190. C @ 50. min
CapillaryTC-FFAP1188.Kurose, Okamura, et al., 2007He, 3. K/min, 220. C @ 30. min; Column diameter: 0.25 mm; Phase thickness: 0.25 μm; Tstart: 60. C
CapillaryDB-Wax1185.Sagrero-Nieves and Bartley, 199660. m/0.32 mm/0.50 μm, He, 50. C @ 1. min, 8. K/min, 250. C @ 6. min
CapillaryDB-Wax1199.Stashenko, Puertas, et al., 199660. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 2.5 K/min; Tend: 180. C
CapillaryCarbowax 20M1177.Tirado, Stashenko, et al., 199560. m/0.25 mm/0.25 μm, He, 50. C @ 10. min, 2. K/min, 150. C @ 20. min
CapillaryCarbowax 20M1212.Shibamoto and Jennings, 19771. K/min; Column length: 100. m; Column diameter: 0.25 mm; Tstart: 70. C; Tend: 170. C
CapillaryCarbowax 20M1213.Shibamoto and Jennings, 19771. K/min; Column length: 100. m; Column diameter: 0.25 mm; Tstart: 70. C; Tend: 170. C

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryCarbowax 20M1185.Editorial paper, 2005Program: not specified
CapillaryCarbowax 20M1198.Editorial paper, 2005Program: not specified
CapillaryCarbowax 20M1185.Vinogradov, 2004Program: not specified
CapillaryCarbowax 20M1177.Tirado, Stashenko, et al., 199560. m/0.25 mm/0.25 μm, He; Program: not specified
CapillaryCarbowax 20M1185.Shibamoto, 1987Program: not specified

Lee's RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryMethyl Silicone165.32Eckel, Ross, et al., 1993Program: not specified

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.

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]

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]

Viña and Murillo, 2003
Viña, A.; Murillo, E., Essential oil composition from twelve varieties of basil (Ocimum spp) grown in Columbia, J. Braz. Chem. Soc., 2003, 14, 5, 744-749, https://doi.org/10.1590/S0103-50532003000500008 . [all data]

Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633 . [all data]

Chisholm, Wilson, et al., 2003
Chisholm, M.G.; Wilson, M.A.; Gaskey, G.M., Characterization of aroma volatiles in key lime essential oils (Cirtrus aurantifolia Swingle), Flavour Fragr. J., 2003, 18, 2, 106-115, https://doi.org/10.1002/ffj.1172 . [all data]

Pino, Marbot, et al., 2003
Pino, J.; Marbot, R.; Rosado, A.; Vázquez, C., Volatile constituents of fruits of Garcinia dulcis Kurz. from Cuba, Flavour Fragr. J., 2003, 18, 4, 271-274, https://doi.org/10.1002/ffj.1187 . [all data]

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Pino, J.A.; Marbot, R.; Vázquez, C., Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 2002, 50, 21, 6023-6026, https://doi.org/10.1021/jf011456i . [all data]

Shellie, Mondello, et al., 2002
Shellie, R.; Mondello, L.; Marriott, P.; Dugo, G., Characterisation of lavender essential oils by using gas chromatography-mass spectrometry with correlation of linear retention indices and comparison with comprehensive two-dimensional gas chromatography, J. Chromatogr. A, 2002, 970, 1-2, 225-234, https://doi.org/10.1016/S0021-9673(02)00653-2 . [all data]

Chisholm, Wilson, et al., 2001
Chisholm, M.G.; Wilson, M.A.; Gaskey, G.M.; Jell, J.A.; Cass, D.M., Jr., Chapter 9. The identification of aroma compounds in key lime oil using solid-phase microextraction and gas chromatography-olfactometry, Am. Chem. Soc. Symp. Ser., 2001, 782, 100-112. [all data]

Pfeifhofer, 2000
Pfeifhofer, H.W., Composition of the essential oil of Pinus canariensis Sweet ex Sprengel, Flavour Fragr. J., 2000, 15, 4, 266-270, https://doi.org/10.1002/1099-1026(200007/08)15:4<266::AID-FFJ908>3.0.CO;2-E . [all data]

Sumathykutty, Rao, et al., 1999
Sumathykutty, M.A.; Rao, J.M.; Padmakumari, K.P.; Narayanan, C.S., Essential oil constituents of some Piper species, Flavour Fragr. J., 1999, 14, 5, 279-282, https://doi.org/10.1002/(SICI)1099-1026(199909/10)14:5<279::AID-FFJ821>3.0.CO;2-0 . [all data]

Chen, Huang, et al., 1998
Chen, S.-H.; Huang, T.-C.; Ho, C.-T.; Tsai, P.-J., Extraction, analysis, and study on the volatiles in roselle tea, J. Agric. Food Chem., 1998, 46, 3, 1101-1105, https://doi.org/10.1021/jf970720y . [all data]

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Píry, J.; Príbela, A.; Durcanská, J.; Farkas, P., Fractionation of volatiles from blackcurrant (Ribes nigrum L.) by different extractive methods, Food Chem., 1995, 54, 1, 73-77, https://doi.org/10.1016/0308-8146(95)92665-7 . [all data]

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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]

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Varming, C.; Andersen, M.L.; Poll, L., Volatile Monoterpenes in Black Currant (Ribes nigrum L.) Juice: Effects of Heating and Enzymatic Treatment by β-Glucosidase, J. Agric. Food Chem., 2006, 54, 6, 2298-2302, https://doi.org/10.1021/jf051938k . [all data]

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Varming, C.; Petersen, M.A.; Poll, L., Comparison of isolation methods for the determination of important aroma compounds in black currant (Ribes nigrum L.) juice, using nasal impact frequency profiling, J. Agric. Food Chem., 2004, 52, 6, 1647-1652, https://doi.org/10.1021/jf035133t . [all data]

Verzera, Campisi, et al., 2001
Verzera, A.; Campisi, S.; Zappalá, M.; Bonaccorsi, I., SPME-GC-MS analysis of honey volatile components for the characterization of different floral origin, Am. Lab. Fairfield Conn., 2001, 33, 15, 18-21. [all data]

Chen, Kuo, et al., 1986
Chen, C.-C.; Kuo, M.-C.; Liu, S.-E.; Wu, C.-M., Volatile components of salted and pickled prunes (Prunus mume Sieb. et Zucc.), J. Agric. Food Chem., 1986, 34, 1, 140-144, https://doi.org/10.1021/jf00067a038 . [all data]

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Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 2007, 39, 4, 563-572, https://doi.org/10.1002/jssc.200600393 . [all data]

da Porto, Pizzale, et al., 2003
da Porto, C.; Pizzale, L.; Bravin, M.; Conte, L.S., Analyses of orange spirit flavour by direct-injection gas chromatography-mass spectrometry and headspace solid-phase microextraction/GC-MC, Flavour Fragr. J., 2003, 18, 1, 66-72, https://doi.org/10.1002/ffj.1164 . [all data]

Mothana, Hasson, et al., 2011
Mothana, R.A.A.; Hasson, S.S.; Schultze, W.; Mowitz, A.; Lindequist, U., Phytochemical composition and in vitro antimicrobial and antioxidant activities of essential oils of three endemic Soqotraen Boswellia species, Food Chem., 2011, 126, 3, 1149-1154, https://doi.org/10.1016/j.foodchem.2010.11.150 . [all data]

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Porto, C.Da.; Decorti, D.; Kikic, I., Flavour compounds of Lavandula angustifolia L. to use in food manufacturing: comparison of three different extraction methods, Food Chem., 2009, 112, 4, 1072-1078, https://doi.org/10.1016/j.foodchem.2008.07.015 . [all data]

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Kumazawa, K.; Itobe, T.; Nishimura, O.; Hamaguchi, T., A new approach to estimate the in-mouth release characteristics of odorants in chewing gum, Food Science and Technology Research, 2008, 14, 3, 269-276, https://doi.org/10.3136/fstr.14.269 . [all data]

Mohottalage, Tabacchi, et al., 2007
Mohottalage, S.; Tabacchi, R.; Guerin, P.M., Components from Sri Lankan Piper betle L. leaf oil and their analogues showing toxicity against the housefly, Musca domestica, Flavour Fragr. J., 2007, 22, 2, 130-138, https://doi.org/10.1002/ffj.1770 . [all data]

Khajeh, Yamini, et al., 2005
Khajeh, M.; Yamini, Y.; Bahramifar, N.; Sefidkon, F.; Reza Pirmoradei, M., Comparison of essential oils compositions of Ferula assa-foetida obtained by supercritical carbon dioxide extraction and hydrodistillation methods, Food Chem., 2005, 91, 4, 639-644, https://doi.org/10.1016/j.foodchem.2004.06.033 . [all data]

Tellez, Khan, et al., 2004
Tellez, M.R.; Khan, I.A.; Schaneberg, B.T.; Crockett, S.L.; Rimando, A.M.; Kobaisy, M., Steam distillation-solid-phase microextraction for the detection of Ephedra sinica in herbal preparations, J. Chromatogr. A, 2004, 1025, 1, 51-56, https://doi.org/10.1016/S0021-9673(03)01035-5 . [all data]

Iñigo, Palá-Paúl, et al., 2002
Iñigo, A.; Palá-Paúl, J.; Pérez-Alonso, M.J.; Velasco-Negueruela, A., Essential oil composition from the aerial parts of Haplophyllum linifolium (L.) G. Don fil., Botanica Complutensis, 2002, 26, 79-83. [all data]

Gallori, Flamini, et al., 2001
Gallori, S.; Flamini, G.; Bilia, A.R.; Morelli, I.; Landini, A.; Vincieri, F.F., Chemical composition of some traditional herbal drug preparations: essential oil and aromatic water of costmary (Balsamita suaveolens Pers.), J. Agric. Food Chem., 2001, 49, 12, 5907-5910, https://doi.org/10.1021/jf0107656 . [all data]

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Notes

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