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5-Hydroxymethylfurfural


Phase change data

Go To: Top, Mass spectrum (electron ionization), 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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Deltavap83.4 ± 0.2kJ/molGSVerevkin, Emel'yanenko, et al., 2009Based on data from 314. - 368. K.; AC

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
388.20.001Weast and Grasselli, 1989BS

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Method Reference Comment
19.8308.5DSCVerevkin, Emel'yanenko, et al., 2009AC

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 Japan AIST/NIMC Database- Spectrum MS-NW-4745
NIST MS number 231276

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, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-1011267.Shibamoto, Kamiya, et al., 1981N2, 1. K/min; Column length: 80. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C
CapillaryOV-1011270.Shibamoto, Kamiya, et al., 1981N2, 1. K/min; Column length: 80. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryZB-51236.Bell, 200430. m/0.32 mm/0.50 «mu»m, Helium, 7. K/min, 265. C @ 5. min; Tstart: 40. C
CapillaryDB-51224.da Silva, Borba, et al., 199930. m/0.25 mm/0.25 «mu»m, H2, 4. K/min; Tstart: 50. C; Tend: 290. C
CapillaryHP-11208.Oh, Shu, et al., 199150. m/0.32 mm/1.05 «mu»m, He, 2. K/min, 260. C @ 10. min; Tstart: 40. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-5MS1233.2Andriamaharavo, 201430. m/0.25 mm/0.25 «mu»m, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)
CapillaryZB-51200.Lu, Hao, et al., 200530. m/0.25 mm/0.25 «mu»m, He; Program: 50C(1min) => 3C/min => 209C => 20C/min => 280C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryOV-3512496.Bonvehí, 200550. m/0.32 mm/0.2 «mu»m, He, 5. K/min; Tstart: 60. C; Tend: 220. C
CapillaryDB-Wax2526.Bell, 200430. m/0.32 mm/0.50 «mu»m, Helium, 7. K/min, 240. C @ 5. min; Tstart: 40. C
CapillaryOV-3512496.Bonvehi and Coll, 200350. m/0.32 mm/0.2 «mu»m, He, 5. K/min; Tstart: 60. C; Tend: 220. C
CapillarySupelcowax-102513.Moreira, Trugo, et al., 200230. m/0.25 mm/0.25 «mu»m, He, 3. K/min, 230. C @ 30. min; Tstart: 50. C
CapillaryDB-Wax2485.Umano, Hagi, et al., 1992He, 40. C @ 10. min, 2. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 200. C
CapillaryCP-WAX 57CB2532.Baltes and Mevissen, 1988He, 50. C @ 5. min, 2. K/min; Column length: 50. m; Column diameter: 0.24 mm; Tend: 210. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryStabilwax2509.Natali N., Chinnici F., et al., 200630. m/0.25 mm/0.25 «mu»m, He; Program: 40C => 3C/min => 100C => 5C/min => 240C(10min)
CapillaryCarbowax2492.Baltes w. and Bochmann G., 1987Column diameter: 0.3 mm; Program: not specified
CapillaryCarbowax2493.Baltes w. and Bochmann G., 1987Column diameter: 0.3 mm; Program: not specified
CapillaryCarbowax2493.Baltes w. and Bochmann G., 1987Column diameter: 0.3 mm; Program: not specified
CapillaryCarbowax2494.Baltes w. and Bochmann G., 1987Column diameter: 0.3 mm; Program: not specified
CapillaryCarbowax2495.Baltes w. and Bochmann G., 1987Column diameter: 0.3 mm; Program: not specified

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-51218.Cais-Sokolinska, Majcher, et al., 201125. m/0.20 mm/0.33 «mu»m, Helium, 50. C @ 1. min, 20. K/min; Tend: 240. C
CapillaryHP-51234.Piyachaiseth, Jirapakkul, et al., 201160. m/0.25 mm/0.25 «mu»m, Helium, 35. C @ 1. min, 10. K/min, 220. C @ 15. min
CapillaryHP-5 MS1230.Jerkovic, Hegic, et al., 201030. m/0.25 mm/0.25 «mu»m, Helium, 70. C @ 2. min, 3. K/min, 200. C @ 18. min
CapillaryHP-5 MS1230.Jerkovic and Marijanovic, 201030. m/0.25 mm/0.25 «mu»m, Helium, 70. C @ 2. min, 3. K/min, 200. C @ 18. min
CapillaryHP-5 MS1230.Jerkovic, Tuberso, et al., 201030. m/0.25 mm/0.25 «mu»m, Helium, 70. C @ 2. min, 3. K/min, 200. C @ 18. min
CapillaryZB-51238.Harrison and Priest, 200930. m/0.25 mm/0.25 «mu»m, Helium, 40. C @ 1. min, 6. K/min, 280. C @ 9. min
CapillaryHP-5 MS1226.Kim and Chung, 200930. m/0.25 mm/0.25 «mu»m, Helium, 35. C @ 5. min, 2. K/min, 195. C @ 30. min
CapillaryDB-51241.Gogus, Ozel, et al., 200760. m/0.32 mm/1.0 «mu»m, Helium, 35. C @ 7. min, 15. K/min, 240. C @ 10. min
CapillaryDB-51261.Fadel, Mageed, et al., 2006He, 50. C @ 5. min, 4. K/min; Column length: 60. m; Column diameter: 0.32 mm; Tend: 250. C
CapillaryDB-11200.Chen and Ho, 199960. m/0.32 mm/1. «mu»m, He, 2. K/min; Tstart: 40. C; Tend: 260. C
CapillaryDB-11200.Chen and Ho, 199860. m/0.32 mm/1.0 «mu»m, He, 2. K/min; Tstart: 40. C; Tend: 260. C
CapillaryDB-11195.Tai and Ho, 199860. m/0.32 mm/1.0 «mu»m, He, 2. K/min; Tstart: 40. C; Tend: 280. C
CapillaryDB-11196.Tai and Ho, 199860. m/0.32 mm/1.0 «mu»m, He, 2. K/min; Tstart: 40. C; Tend: 280. C
CapillaryBPX-51256.D'Arcy, Rintoul, et al., 199750. m/0.22 mm/0.25 «mu»m, He, 50. C @ 1. min, 3. K/min, 250. C @ 10. min
CapillaryDB-11228.Yu and Ho, 199560. m/0.25 mm/1. «mu»m, He, 40. C @ 5. min, 2. K/min, 260. C @ 60. min

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

View large format table.

Column type Active phase I Reference Comment
CapillarySLB-5 MS1225.Mondello, 201230. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified
CapillarySLB-5 MS1231.Mondello, 201230. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified
CapillaryDB-51224.Yusuf and Bewaji, 2011Helium; Column length: 30. m; Column diameter: 0.32 mm; Program: not specified
CapillaryHP-5 MS1252.Jalali-Heravi, Parastar, et al., 200960. m/0.25 mm/0.25 «mu»m, Helium; Program: 60 0C ( 1 min) 5 0C/min -> 200 0C (1 min) 20 0C/min -> 280 0C (21 min)
CapillaryZB-51235.de Simon, Estruelas, et al., 200930. m/0.25 mm/0.25 «mu»m, Helium; Program: 45 0C 3 0C/min -> 230 0C (10 min) 10 0C/min -> 270 0C (21 min)
CapillaryDB-5 MS1266.Cajka, Hajslova, et al., 200730. m/0.25 mm/0.25 «mu»m, Helium; Program: 45 0C (0.75 min) 10 0C/min -> 200 0C 30 0C/min -> 245 0C (1.25 min)
CapillaryHP-5MS1252.Alissandrakis, Kibaris, et al., 200530. m/0.25 mm/0.25 «mu»m, He; Program: 40C(3min) => 2C/min => 180C => 10C/min => 250C(5min)
CapillaryHP-11188.Rowland, Blackman, et al., 199525. m/0.25 mm/0.25 «mu»m; Program: 30 0C (4 min) 6 K/min -> 200 0C 15 K/min -> 250 0C (20 min)
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.1270.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryFFAP2501.Piyachaiseth, Jirapakkul, et al., 201160. m/0.25 mm/0.25 «mu»m, Helium, 45. C @ 1. min, 5. K/min, 220. C @ 5. min
CapillaryDB-Wax2528.Moon and Shibamoto, 200960. m/0.25 mm/0.50 «mu»m, Helium, 40. C @ 5. min, 2. K/min, 210. C @ 70. min
CapillaryInnowax2537.Kaypak and Avsar, 200830. m/0.25 mm/0.25 «mu»m, 40. C @ 5. min, 10. K/min, 200. C @ 15. min
CapillaryHP-Innowax2487.Soria, Sanz, et al., 200850. m/0.20 mm/0.20 «mu»m, Helium, 45. C @ 2. min, 4. K/min, 190. C @ 50. min
CapillaryRTX-Wax2474.Prososki, Etzel, et al., 200730. m/0.25 mm/0.5 «mu»m, He, 40. C @ 5. min, 10. K/min, 220. C @ 10. min
CapillaryDB-Wax Etr2530.Ibarz, Ferreira, et al., 200660. m/0.25 mm/0.25 «mu»m, He, 40. C @ 5. min, 2. K/min, 230. C @ 100. min
CapillaryCarbowax 20M2482.de la Fuente, Martinez-Castro, et al., 200550. m/0.25 mm/0.25 «mu»m, Helium, 40. C @ 2. min, 4. K/min, 190. C @ 30. min
CapillaryCP-Wax2469.Ka, Choi, et al., 200530. m/0.32 mm/0.25 «mu»m, He, 40. C @ 2. min, 5. K/min; Tend: 180. C
CapillaryHP-Innowax2536.Soria, Gonzalez, et al., 200450. m/0.2 mm/0.2 «mu»m, He, 45. C @ 2. min, 4. K/min, 190. C @ 50. min
CapillaryDB-Wax2512.Lee and Noble, 200330. m/0.25 mm/0.25 «mu»m, He, 40. C @ 4. min, 4. K/min, 185. C @ 20. min
CapillaryFFAP2505.Ducruet, Fournier, et al., 200130. m/0.32 mm/0.25 «mu»m, H2, 40. C @ 5. min, 3. K/min; Tend: 240. C
CapillaryDB-Wax2490.Wei, Mura, et al., 200160. m/0.25 mm/0.25 «mu»m, He, 2. K/min; Tstart: 40. C; Tend: 200. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax2485.Welke, Manfroi, et al., 201230. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified
CapillaryDB-Wax2515.Welke, Manfroi, et al., 201230. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified
CapillaryStabilwax2509.Chinnici, Guerrero, et al., 200930. m/0.25 mm/0.25 «mu»m, Helium; Program: 35 0C 3 0C/min -> 100 0C 5 0C/min -> 240 0C (10 min)
CapillarySupelcowax-102466.de Simon, Estruelas, et al., 200930. m/0.25 mm/0.25 «mu»m, Helium; Program: 45 0C 3 0C/min -> 230 0C (10 min) 10 0C/min -> 270 0C (21 min)
CapillaryHP-Innowax2528.Weldegergis B.T., Tredoux A.G.J., et al., 200730. m/0.25 mm/0.5 «mu»m, He; Program: 30C(2min) => 4C/min => 130C => 8C/min => 250C(5min)
CapillaryInnowax2515.Selli, Kürkçüoglu, et al., 200460. m/0.25 mm/0.25 «mu»m, He; Program: 50C(10min) => 4C/min => 220C(10min) => 1C/min => 240C
CapillaryHP-Innowax2511.Piasenzotto, Gracco, et al., 200330. m/0.32 mm/0.5 «mu»m, He; Program: 50C(4min) => 10C/min => 230C(10min) => 10C/min => 250C

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.

Verevkin, Emel'yanenko, et al., 2009
Verevkin, Sergey P.; Emel'yanenko, Vladimir N.; Stepurko, Elena N.; Ralys, Richardas V.; Zaitsau, Dmitry H.; Stark, Annegret, Biomass-Derived Platform Chemicals: Thermodynamic Studies on the Conversion of 5-Hydroxymethylfurfural into Bulk Intermediates, Ind. Eng. Chem. Res., 2009, 48, 22, 10087-10093, https://doi.org/10.1021/ie901012g . [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Shibamoto, Kamiya, et al., 1981
Shibamoto, T.; Kamiya, Y.; Mihara, S., Isolation and identification of volatile compounds in cooked meat: sukiyaki, J. Agric. Food Chem., 1981, 29, 1, 57-63, https://doi.org/10.1021/jf00103a015 . [all data]

Bell, 2004
Bell, W.A.-M., Examination of Aroma Volatiles Formed from Thermal Processing of Florida Reconstituted Grapefruit Juice. A Thesis presented to the graduate school of the university of Florida in partial fulfillment of the requirements for the degree of master of science, 2004. [all data]

da Silva, Borba, et al., 1999
da Silva, U.F.; Borba, E.L.; Semir, J.; Marsaioli, A.J., A simple solid injection device for the analyses of Bulbophyllum (Orchidaceae) volatiles, Phytochemistry, 1999, 50, 1, 31-34, https://doi.org/10.1016/S0031-9422(98)00459-2 . [all data]

Oh, Shu, et al., 1991
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Andriamaharavo, 2014
Andriamaharavo, N.R., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]

Lu, Hao, et al., 2005
Lu, C.-Y.; Hao, Z.; Payne, R.; Ho, C.-T., Effects of water content on volatile generation and peptide degradation in the Maillard reaction of glycine, diglycine, and triglycine, J. Agric. Food Chem., 2005, 53, 16, 6443-6447, https://doi.org/10.1021/jf050534p . [all data]

Bonvehí, 2005
Bonvehí, J.S., Investigation of aromatic compounds in roasted cocoa powder, Eur. Food Res. Technol., 2005, 221, 1-2, 19-29, https://doi.org/10.1007/s00217-005-1147-y . [all data]

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Moreira, R.F.A.; Trugo, L.C.; Pietroluongo, M.; de Maria, C.A.B., Flavor composition of cashew (Anacardium occidentale) and marmeleiro (Croton species) honeys, J. Agric. Food Chem., 2002, 50, 26, 7616-7621, https://doi.org/10.1021/jf020464b . [all data]

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Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile constituents of green and ripened pineapple (Aanas comosus [L.] Merr.), J. Agric. Food Chem., 1992, 40, 4, 599-603, https://doi.org/10.1021/jf00016a014 . [all data]

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Baltes, W.; Mevissen, L., Model reactions on roast aroma formation. VI. Volatile reaction products from the reaction of phenylalanine with glucose during cooking and roasting, Z. Lebensm. Unters. Forsch., 1988, 187, 3, 209-214, https://doi.org/10.1007/BF01043341 . [all data]

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Harrison and Priest, 2009
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Kim and Chung, 2009
Kim, J.-S.; Chung, H.Y., GC-MS analysis of the volatile components in dried boxthorn (Lycium chimensis) Fruit, J. Korean Soc. Appl. Biol. Chem., 2009, 52, 5, 516-524, https://doi.org/10.3839/jksabc.2009.088 . [all data]

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Jalali-Heravi, Parastar, et al., 2009
Jalali-Heravi, M.; Parastar, H.; Ebrahimi-Najafabadi, H., Chracterization of volatile components of Iranian saffron using factorial-based response surface modeling of ultrasonic extraction combined with gas chromatography - mass spectrometry analysis, J. Chromatogr. A, 2009, 1216, 33, 6088-6097, https://doi.org/10.1016/j.chroma.2009.06.067 . [all data]

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de Simon, B.F.; Estruelas, E.; Munoz, A.M.; Cadahia, E.; Sanz, M., Volatile compounds in acacia, chestnut, cherry, ash, and oak woods, with a view to their use in cooperage, J. Agric. Food Chem., 2009, 57, 8, 3217-3227, https://doi.org/10.1021/jf803463h . [all data]

Cajka, Hajslova, et al., 2007
Cajka, T.; Hajslova, J.; Cochran, J.; Holadova, K.; Klimankova, E., Solid phase microextraction - comprehensive two dimensional gas chromatography - time-of-flight mass spectrometry for the analysis of honey volatiles, J. Sep. Sci., 2007, 30, 4, 534-546, https://doi.org/10.1002/jssc.200600413 . [all data]

Alissandrakis, Kibaris, et al., 2005
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Rowland, C.Y.; Blackman, A.J.; D'Arcy, B.R.; Rintoul, G.B., Comparison of organic extractives found in leatherwood (Eucryphia lucida) honey and leatherwood flowers and leaves, J. Agric. Food Chem., 1995, 43, 3, 753-763, https://doi.org/10.1021/jf00051a036 . [all data]

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Notes

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