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2-Pentanone, 4-mercapto-4-methyl-


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
PackedApiezon M130.924.Garbuzov, Misharina, et al., 1985He or N2, Chromosorb W, AW-DMCS; Column length: 2.1 m

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

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Column type Active phase I Reference Comment
CapillaryZB-5944.Ruiz Perez-Cacho, Mahattanatawee, et al., 200730. m/0.32 mm/0.5 «mu»m, He, 7. K/min, 265. C @ 5. min; Tstart: 40. C
CapillaryBPX-5968.Sarrazin E., Shinkaruk S., et al., 200750. m/0.25 mm/1. «mu»m, 45. C @ 10. min, 3. K/min, 250. C @ 20. min
CapillaryDB-5941.Fang and Qian, 200530. m/0.32 mm/1. «mu»m, N2, 40. C @ 2. min, 4. K/min, 230. C @ 10. min
CapillaryZB-5943.Bell, 200430. m/0.32 mm/0.50 «mu»m, Helium, 7. K/min, 265. C @ 5. min; Tstart: 40. C

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

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Column type Active phase I Reference Comment
CapillaryDB-5942.Campo, Ferreira, et al., 2005Program: not specified
CapillarySE-54937.Buettner and Schieberle, 199930. m/0.32 mm/0.25 «mu»m, He; Program: 35C (2min) => 40C/min => 50C (2min) => 6C/min => 180C => 10C/min => 230C (10min)

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

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Column type Active phase I Reference Comment
CapillaryBP-201389.Sarrazin E., Shinkaruk S., et al., 200750. m/0.22 mm/0.25 «mu»m, 45. C @ 10. min, 3. K/min, 230. C @ 20. min
CapillaryDB-Wax1395.Gurbuz O., Rouseff J.M., et al., 200630. m/0.32 mm/0.5 «mu»m, He, 7. K/min, 265. C @ 5. min; Tstart: 40. C
CapillaryDB-Wax1382.Petka, Ferreira, et al., 200630. m/0.32 mm/0.5 «mu»m, 40. C @ 3. min, 5. K/min, 200. C @ 8. min
CapillaryStabilwax1373.Fang and Qian, 200530. m/0.32 mm/1. «mu»m, N2, 40. C @ 2. min, 4. K/min, 230. C @ 10. min
CapillaryDB-Wax1390.Bell, 200430. m/0.32 mm/0.50 «mu»m, Helium, 7. K/min, 240. C @ 5. min; Tstart: 40. C

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

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Column type Active phase I Reference Comment
CapillaryDB-Wax1386.Campo, Ferreira, et al., 200530. m/0.32 mm/0.5 «mu»m, H2; Program: 40C(5min) => 4C/min => 100C => 6C/min => 200C
CapillaryFFAP1377.Buettner and Schieberle, 199930. m/0.32 mm/0.25 «mu»m, He; Program: 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C => 10C/min => 230C (10min)

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-5942.Lin, Rouseff, et al., 200230. m/0.32 mm/0.25 «mu»m, He, 7. K/min; Tstart: 40. C; Tend: 290. C
CapillaryDB-5934.Rouseff, Jella, et al., 200130. m/0.32 mm/0.5 «mu»m, 6. K/min; Tstart: 35. C; Tend: 275. C
CapillaryDB-5944.Kotseridis and Baumes, 200030. m/0.32 mm/0.5 «mu»m, H2, 60. C @ 3. min, 3. K/min, 245. C @ 20. min
CapillaryDB-5944.Kotseridis and Baumes, 200030. m/0.32 mm/0.5 «mu»m, H2, 60. C @ 3. min, 3. K/min, 245. C @ 20. min
CapillaryBP-5940.Lopez, Ferreira, et al., 199950. m/0.32 mm/1. «mu»m, He, 40. C @ 5. min, 2. K/min; Tend: 190. C

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

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Column type Active phase I Reference Comment
CapillaryCP-Sil 5 CB915.Gros, Nizet, et al., 201150. m/0.32 mm/1.20 «mu»m, Nitrogen; Program: 36 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 250 0C (30 min)
Capillary5 % Phenyl methyl siloxane948.Kleinhenz, Kuo, et al., 2006Program: not specified
CapillaryCP Sil 5 CB915.Vermeulen, Lejeune, et al., 200650. m/0.32 mm/1.2 «mu»m; Program: 40C(4min) => 2C/min => 132C => 10C/min => 250C (15min)
CapillaryCP Sil 5 CB915.Vermeulen, Guyot-Declerck, et al., 200350. m/0.32 mm/1.2 «mu»m, He; Program: 40C(4min) => 2C/min => 132C => 10C/min => 250C(45min)
CapillaryCP Sil 5 CB915.Vermeulen and Collin, 200250. m/0.32 mm/1.2 «mu»m, He; Program: 40C(4min) => 2C/min => 132C => 10C/min => 250C(45min)
CapillaryMFE-73940.Aznar, López, et al., 200130. m/0.32 mm/0.1 «mu»m, H2; Program: 40C(5min) => 2C/min => 120C => 10C/min => 210C(30min)
CapillaryCP Sil 5 CB915.Vermeulen, Pellaud, et al., 200150. m/0.32 mm/1.2 «mu»m, He; Program: 40C(4min) => 2C/min => 132C => 10C/min => 250(45min)
CapillaryDB-5944.Guth, 199730. m/0.32 mm/0.25 «mu»m; Program: 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min)
CapillarySE-54944.Guth, 199730. m/0.32 mm/0.25 «mu»m; Program: 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min)

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryTC-WAX1381.Miyazawa, Tomita, et al., 2009Helium, 40. C @ 3. min, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 230. C
CapillaryDB-Wax1363.Kishimoto, Wanikawa, et al., 200615. m/0.32 mm/0.25 «mu»m, He, 6. K/min, 230. C @ 20. min; Tstart: 40. C
CapillaryDB-Wax1383.Kumazawa, Kubota, et al., 200530. m/0.25 mm/0.25 «mu»m, He, 5. K/min; Tstart: 40. C; Tend: 210. C
CapillaryDB-Wax1395.Culleré, Escudero, et al., 200430. m/0.32 mm/0.5 «mu»m, H2, 40. C @ 5. min, 4. K/min; Tend: 200. C
CapillaryDB-Wax1391.López, Ortín, et al., 200330. m/0.32 mm/0.5 «mu»m, H2, 40. C @ 5. min, 4. K/min; Tend: 200. C
CapillaryDB-Wax1383.Kumazawa and Masuda, 200230. m/0.25 mm/0.25 «mu»m, He, 5. K/min; Tstart: 40. C; Tend: 210. C
CapillaryDB-Wax1384.Kumazawa and Masuda, 200260. m/0.25 mm/0.25 «mu»m, He, 5. K/min; Tstart: 40. C; Tend: 210. C
CapillaryDB-Wax1380.Lin, Rouseff, et al., 200230. m/0.32 mm/0.5 «mu»m, He, 7. K/min, 240. C @ 5. min; Tstart: 40. C
CapillaryDB-Wax1397.Aznar, López, et al., 200130. m/0.32 mm/0.5 «mu»m, H2, 40. C @ 5. min, 4. K/min, 200. C @ 60. min
CapillaryDB-Wax1394.Ferreira, Aznar, et al., 200130. m/0.32 mm/0.5 «mu»m, H2, 40. C @ 5. min, 4. K/min, 200. C @ 60. min
CapillaryDB-Wax1380.Kotseridis and Baumes, 200030. m/0.32 mm/0.5 «mu»m, H2, 60. C @ 3. min, 3. K/min, 245. C @ 20. min
CapillaryDB-Wax1380.Kotseridis and Baumes, 200030. m/0.32 mm/0.5 «mu»m, H2, 60. C @ 3. min, 3. K/min, 245. C @ 20. min
CapillaryDB-Wax1389.Kumazawa and Masuda, 199930. m/0.53 mm/1. «mu»m, 5. K/min; Tstart: 40. C; Tend: 210. C
CapillaryDB-Wax1387.Kumazawa and Masuda, 199960. m/0.25 mm/0.25 «mu»m, 5. K/min; Tstart: 40. C; Tend: 210. C
CapillaryCarbowax 20M1374.Lopez, Ferreira, et al., 199960. m/0.32 mm/0.5 «mu»m, He, 40. C @ 5. min, 2. K/min; Tend: 190. C

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryFFAP1381.Gros, Nizet, et al., 201125. m/0.32 mm/0.30 «mu»m, Nitrogen; Program: 36 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 250 0C (30 min)
CapillaryDB-Wax1383.Ferreira, Juan, et al., 200930. m/0.32 mm/0.50 «mu»m; Program: 40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (40 min)
CapillaryFFAP1382.Vermeulen, Lejeune, et al., 200625. m/0.32 mm/0.3 «mu»m; Program: 40C(4min) => 2C/min => 132C => 10C/min => 250C (15min)
CapillaryDB-Wax1387.Escudero, Gogorza, et al., 2004Program: not specified
CapillaryFFAP1382.Vermeulen, Guyot-Declerck, et al., 200325. m/0.32 mm/0.3 «mu»m; Program: 40C(4min) => 2C/min => 132C => 10C/min => 250C(15min)
CapillaryDB-FFAP1366.Guth, 199730. m/0.32 mm/0.25 «mu»m; Program: 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min)
CapillaryDB-FFAP1366.Guth, 199730. m/0.32 mm/0.25 «mu»m; Program: 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min)

References

Go To: Top, Gas Chromatography, Notes

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

Garbuzov, Misharina, et al., 1985
Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 1985, 40, 4, 576-586. [all data]

Ruiz Perez-Cacho, Mahattanatawee, et al., 2007
Ruiz Perez-Cacho, P.; Mahattanatawee, K.; Smoot, J.M.; Rouseff, R., Identification of Sulfur Volatiles in Canned Orange Juices Lacking Orange Flavor, J. Agric. Food Chem., 2007, 55, 14, 5761-5767, https://doi.org/10.1021/jf0703856 . [all data]

Sarrazin E., Shinkaruk S., et al., 2007
Sarrazin E.; Shinkaruk S.; Bennetau B.; Frerot E.; Dubourdieu D., Odorous impact of volatile thiols on the aroma of young botrytized sweet wines: Identification and quantification of new sulfanyl alcohols, J. Agric. Food Chem., 2007, 55, 4, 1437-1444, https://doi.org/10.1021/jf062582v . [all data]

Fang and Qian, 2005
Fang, Y.; Qian, M., Aroma compounds in Oregon Pinot Noir wine determined by aroma extract dilution analysis (AEDA), Flavour Fragr. J., 2005, 20, 1, 22-29, https://doi.org/10.1002/ffj.1551 . [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]

Campo, Ferreira, et al., 2005
Campo, E.; Ferreira, V.; Escudero, A.; Cacho, J., Prediction of the wine sensory properties related to grape variety from dynamic-headspace gas chromatography-olfactometry data, J. Agric. Food Chem., 2005, 53, 14, 5682-5690, https://doi.org/10.1021/jf047870a . [all data]

Buettner and Schieberle, 1999
Buettner, A.; Schieberle, P., Characterization of the most odor-active volatiles in fresh, hand squeezed juice of grapefruit (Citrus paradise Macfayden), J. Agric. Food Chem., 1999, 47, 12, 5189-5193, https://doi.org/10.1021/jf990071l . [all data]

Gurbuz O., Rouseff J.M., et al., 2006
Gurbuz O.; Rouseff J.M.; Rouseff R.L., Comparison of aroma volatiles in commercial Merlot and Cabernet Sauvignon wines using gas chromatography - Olfactometry and gas chromatography - Mass spectrometry, J. Agric. Food Chem., 2006, 54, 11, 3990-3996, https://doi.org/10.1021/jf053278p . [all data]

Petka, Ferreira, et al., 2006
Petka, J.; Ferreira, V.; González-Viñas, M.A.; Cacho, J., Sensory and Chemical Characterization of the Aroma of a White Wine Made with Devín Grapes, J. Agric. Food Chem., 2006, 54, 3, 909-915, https://doi.org/10.1021/jf0518397 . [all data]

Lin, Rouseff, et al., 2002
Lin, J.; Rouseff, R.L.; Barros, S.; Naim, M., Aroma composition changes in early season grapefruit juice produced from thermal concentration, J. Agric. Food Chem., 2002, 50, 4, 813-819, https://doi.org/10.1021/jf011154g . [all data]

Rouseff, Jella, et al., 2001
Rouseff, R.; Jella, P.; Bazemore, R.; Yang, J.-J., Aroma active internal standards for gas chromatography-olfactometry of grapefruit juices, Am. Chem. Soc. Symp. Ser., 2001, 782, 73-87. [all data]

Kotseridis and Baumes, 2000
Kotseridis, Y.; Baumes, R., Identification of impact odorants in Bordeaux red grape juice, in the commercial yeast used for its fermentation, and in the produced wine, J. Agric. Food Chem., 2000, 48, 2, 400-406, https://doi.org/10.1021/jf990565i . [all data]

Lopez, Ferreira, et al., 1999
Lopez, R.; Ferreira, V.; Hernandez, P.; Cacho, J.F., Identification of impact odorants of young red wines made with Merlot, Cabernet Sauvignon and Grenache grape varieties: a comparative study, J. Sci. Food Agric., 1999, 79, 11, 1461-1467, https://doi.org/10.1002/(SICI)1097-0010(199908)79:11<1461::AID-JSFA388>3.0.CO;2-K . [all data]

Gros, Nizet, et al., 2011
Gros, J.; Nizet, S.; Collin, S., Occurence of odorant polyfunctional thiols in the Super Alpha Tomahawk Hop cultivar. Comparison with the thiol-rich Nelson Sauvin bitter variety, J. Agric. Food Chem., 2011, 59, 16, 8853-8865, https://doi.org/10.1021/jf201294e . [all data]

Kleinhenz, Kuo, et al., 2006
Kleinhenz, J.K.; Kuo, C.J.; Harper., W.J., Evaluation of polyfunctional thiol compounds in aged Cheddar cheese: identification, Milchwissenschaft, 2006, 61, 3, 300-304. [all data]

Vermeulen, Lejeune, et al., 2006
Vermeulen, C.; Lejeune, I.; Tran, T.T.H.; Collin, S., Occurrence of polyfunctional thiols in fresh lager beers, J. Agric. Food Chem., 2006, 54, 14, 5061-5068, https://doi.org/10.1021/jf060669a . [all data]

Vermeulen, Guyot-Declerck, et al., 2003
Vermeulen, C.; Guyot-Declerck, C.; Collin, S., Combinatorial synthesis and sensorial properties of mercapto primary alcohols and analogues, J. Agric. Food Chem., 2003, 51, 12, 3623-3628, https://doi.org/10.1021/jf0212340 . [all data]

Vermeulen and Collin, 2002
Vermeulen, C.; Collin, S., Synthesis and sensorial properties of mercaptoaldehydes, J. Agric. Food Chem., 2002, 50, 20, 5654-5659, https://doi.org/10.1021/jf020468g . [all data]

Aznar, López, et al., 2001
Aznar, M.; López, R.; Cacho, J.F.; Ferreira, V., Identification and quantification of impact odorants of aged red wines from Rioja. GC-olfactometry, quantitative GC-MS, and odor evaluation of HPLC fractions, J. Agric. Food Chem., 2001, 49, 6, 2924-2929, https://doi.org/10.1021/jf001372u . [all data]

Vermeulen, Pellaud, et al., 2001
Vermeulen, C.; Pellaud, J.; Gijs, L.; Collin, S., Combinatorial synthesis and sensorial properties of polyfunctional thiols, J. Agric. Food Chem., 2001, 49, 11, 5445-5449, https://doi.org/10.1021/jf010816z . [all data]

Guth, 1997
Guth, H., Identification of character impact odorants of different white wine varieties, J. Agric. Food Chem., 1997, 45, 8, 3022-3026, https://doi.org/10.1021/jf9608433 . [all data]

Miyazawa, Tomita, et al., 2009
Miyazawa, N.; Tomita, N.; Kurobayashi, Y.; Nakanishi, A.; Ohkubo, Y.; Maeda, T.; Fujita, A., Novel character impact compounds in Yuzu (Citrus junos Sieb. ex Tanaka) Peel oil, J. Agric. Food Chem., 2009, 57, 5, 1990-1996, https://doi.org/10.1021/jf803257x . [all data]

Kishimoto, Wanikawa, et al., 2006
Kishimoto, T.; Wanikawa, A.; Kono, K.; Shibata, K., Comparison of the Odor-Active Compounds in Unhopped Beer and Beers Hopped with Different Hop Varieties, J. Agric. Food Chem., 2006, 54, 23, 8855-8861, https://doi.org/10.1021/jf061342c . [all data]

Kumazawa, Kubota, et al., 2005
Kumazawa, K.; Kubota, K.; Masuda, H., Influence of Manufacturing Conditions and Crop Season on the Formation of 4-Mercapto-4-methyl-2-pentanone in Japanese Green Tea (Sen-cha), J. Agric. Food Chem., 2005, 53, 13, 5390-5396, https://doi.org/10.1021/jf050392z . [all data]

Culleré, Escudero, et al., 2004
Culleré, L.; Escudero, A.; Cacho, J.; Ferreira, V., Gas chromatography-olfactometry and chemical quantitative study of the aroma of six premium auality Spanish aged red wines, J. Agric. Food Chem., 2004, 52, 6, 1653-1660, https://doi.org/10.1021/jf0350820 . [all data]

López, Ortín, et al., 2003
López, R.; Ortín, N.; Pérez-Trujillo, J.P.; Cacho, J.; Ferreira, V., Impact odorants of different young white wines from the Canary islands, J. Agric. Food Chem., 2003, 51, 11, 3419-3425, https://doi.org/10.1021/jf026045w . [all data]

Kumazawa and Masuda, 2002
Kumazawa, K.; Masuda, H., Identification of potent odorants in different green tea varieties using flavor dilution technique, J. Agric. Food Chem., 2002, 50, 20, 5660-5663, https://doi.org/10.1021/jf020498j . [all data]

Ferreira, Aznar, et al., 2001
Ferreira, V.; Aznar, M.; López, R.; Cacho, J., Quantitative gas chromatography-olfactometry carried out at different dilutions of an extract. Differences in the odor profiles of four high-quality spanish aged red wines, J. Agric. Food Chem., 2001, 49, 10, 4818-4824, https://doi.org/10.1021/jf010283u . [all data]

Kumazawa and Masuda, 1999
Kumazawa, K.; Masuda, H., Identification of potent odorants in Japanese green tea (Sen-cha), J. Agric. Food Chem., 1999, 47, 12, 5169-5172, https://doi.org/10.1021/jf9906782 . [all data]

Ferreira, Juan, et al., 2009
Ferreira, V.; Juan, F.S.; Escudero, A.; Cullere, L.; Fernandez-Zurbano, P.; Saenz-Navajas, M.P.; Cacho, J., Modeling quality of premium Spanish red wines from gas chromatography-olfactometry data, J. Agr. Food. Chem., 2009, 57, 16, 7490-7498, https://doi.org/10.1021/jf9006483 . [all data]

Escudero, Gogorza, et al., 2004
Escudero, A.; Gogorza, B.; Melús, M.A.; Ortín, N.; Cacho, J.; Ferreira, V., Characterization of the aroma of a wine from Maccabeo. Key role played by compounds with low odor activity values, J. Agric. Food Chem., 2004, 52, 11, 3516-3524, https://doi.org/10.1021/jf035341l . [all data]


Notes

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