Indole, 3-methyl-
- Formula: C9H9N
- Molecular weight: 131.1745
- IUPAC Standard InChIKey: ZFRKQXVRDFCRJG-UHFFFAOYSA-N
- CAS Registry Number: 83-34-1
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Skatole; 1H-Indole, 3-methyl-; β-Methylindole; Scatole; Skatol; 3-Methylindole; 3-MI; 3-Methyl-1H-indole; NSC 122024; 3-Methylindole (skatol); 3-methylindole (skatole); Indole, 3-methyl- (skatole)
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IR Spectrum
Go To: Top, 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
Gas Phase Spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Sadtler Research Labs Under US-EPA Contract |
State | gas |
Gas Chromatography
Go To: Top, IR Spectrum, 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
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | SE-30 | 170. | 1388. | Tibor and Anna, 1971 | N2, Chromosorb W-AW; Column length: 2. m |
Packed | SE-30 | 190. | 1402. | Tibor and Anna, 1971 | N2, Chromosorb W-AW; Column length: 2. m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SPB-5 | 1410. | Engel and Ratel, 2007 | 60. m/0.32 mm/1. μm, 40. C @ 2. min, 3. K/min, 230. C @ 10. min |
Capillary | DB-5MS | 1380. | Lozano P.R., Drake M., et al., 2007 | 30. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 10. K/min, 225. C @ 25. min |
Capillary | SE-54 | 1410. | Schlutt B., Moran N., et al., 2007 | He, 40. C @ 2. min, 8. K/min, 240. C @ 5. min; Column length: 50. m; Column diameter: 0.32 mm |
Capillary | DB-5 | 1381. | Alves, Pinto, et al., 2005 | 30. m/0.25 mm/0.25 μm, H2, 5. K/min, 270. C @ 20. min; Tstart: 35. C |
Capillary | DB-5 | 1389. | Colahan-Sederstrom and Peterson, 2005 | 30. m/0.25 mm/0.25 μm, N2, 30. C @ 2. min, 3. K/min, 250. C @ 2. min |
Capillary | DB-5MS | 1399. | Whetstine, Cadwallader, et al., 2005 | 30. m/0.25 mm/0.25 μm, 40. C @ 3. min, 10. K/min, 200. C @ 20. min |
Capillary | DB-5 | 1391. | Mahajan, Goddik, et al., 2004 | 30. m/0.32 mm/1. μm, He, 40. C @ 4. min, 5. K/min, 230. C @ 10. min |
Capillary | DB-5MS | 1396. | Karagül-Yüceer, Vlahovich, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 10. K/min, 200. C @ 30. min |
Capillary | DB-5 | 1383. | Peterson and Reineccius, 2003 | 30. m/0.25 mm/0.25 μm, 35. C @ 2. min, 4. K/min, 250. C @ 4. min |
Capillary | DB-5 | 1383. | Peterson and Reineccius, 2003, 2 | 30. m/0.25 mm/0.25 μm, 35. C @ 2. min, 4. K/min, 250. C @ 4. min |
Capillary | DB-5 | 1391. | Karagül-Yüceer, Cadwallader, et al., 2002 | 30. m/0.32 mm/0.25 μm, 35. C @ 5. min, 10. K/min, 200. C @ 30. min |
Capillary | DB-5 | 1395. | Karagül-Yüceer, Drake, et al., 2001 | 30. m/0.32 mm/0.25 μm, 35. C @ 5. min, 10. K/min, 200. C @ 30. min |
Capillary | DB-5MS | 1401. | Lee, Suriyaphan, et al., 2001 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 200. C @ 30. min |
Capillary | DB-5 | 1390. | Moio L., Rillo L., et al., 1996 | 30. m/0.32 mm/1. μm, H2, 3. K/min; Tstart: 40. C; Tend: 220. C |
Capillary | DB-5 | 1391. | Rostad and Pereira, 1986 | 30. m/0.26 mm/0.25 μm, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5MS | 1388. | Kim, Lee, et al., 2003 | 30. m/0.25 mm/0.25 μm, He; Program: 40C(5min) => 4C/min => 160C => 8C/min => 240C (15min) |
Capillary | DB-5 | 1394. | Jezussek, Juliano, et al., 2002 | 30. m/0.32 mm/0.25 μm, He; Program: 40C(1min) => 40C/min => 50C(2min) => 6C/min => 240C |
Capillary | DB-5 | 1398. | Zehentbauer and Reineccius, 2002 | 30. m/0.25 mm/0.25 μm, He; Program: 35 C (2 min) 40 C/min -> 50 C (2 min) 4 C/min -> 230 C |
Capillary | SE-54 | 1396. | Zimmermann and Schieberle, 2000 | 30. m/0.25 mm/0.25 μm, He; Program: 35C(2min) => 40C/min => 60C => 6C/min => 180C 20C/min => 240C(10min) |
Capillary | DB-5MS | 1400. | Milo and Reineccius, 1997 | 30. m/0.25 mm/0.5 μm; Program: 40C(2min) => 6C/min => 180C => 10C/min => 250C |
Capillary | 5 % Phenyl methyl siloxane | 1381. | Yasuhara, Shiraishi, et al., 1997 | 25. m/0.31 mm/0.52 μm, He; Program: 50C(2min) => (20C/min) => 120C => (7C/min) => 310C(10min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | FFAP | 2452. | Lozano P.R., Drake M., et al., 2007 | 30. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 10. K/min, 225. C @ 25. min |
Capillary | FFAP | 2516. | Lozano P.R., Miracle E.R., et al., 2007 | 30. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 10. K/min, 225. C @ 25. min |
Capillary | FFAP | 2520. | Schlutt B., Moran N., et al., 2007 | He, 40. C @ 2. min, 8. K/min, 240. C @ 5. min; Column length: 30. m; Column diameter: 0.32 mm |
Capillary | DB-FFAP | 2504. | Colahan-Sederstrom and Peterson, 2005 | 30. m/0.25 mm/0.25 μm, N2, 30. C @ 2. min, 3. K/min, 250. C @ 2. min |
Capillary | DB-Wax | 2489. | Avsar, Karagul-Yuceer, et al., 2004 | 30. m/0.25 mm/0.25 μm, 40. C @ 5. min, 10. K/min, 200. C @ 15. min |
Capillary | DB-Wax | 2489. | Avsar, Karagul-Yuceer, et al., 2004 | 30. m/0.25 mm/0.25 μm, 40. C @ 5. min, 10. K/min, 200. C @ 15. min |
Capillary | DB-FFAP | 2481. | Avsar, Karagul-Yuceer, et al., 2004 | 15. m/0.32 mm/0.25 μm, He, 35. C @ 5. min, 10. K/min, 225. C @ 15. min |
Capillary | DB-Wax | 2486. | Mahajan, Goddik, et al., 2004 | 30. m/0.25 mm/0.5 μm, He, 40. C @ 2. min, 5. K/min, 230. C @ 10. min |
Capillary | DB-FFAP | 2489. | Karagül-Yüceer, Vlahovich, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 10. K/min, 200. C @ 30. min |
Capillary | DB-Wax | 2496. | Peterson and Reineccius, 2003 | 30. m/0.25 mm/0.25 μm, 35. C @ 2. min, 6. K/min, 240. C @ 6. min |
Capillary | DB-Wax | 2468. | Karagül-Yüceer, Cadwallader, et al., 2002 | 30. m/0.25 mm/0.25 μm, 35. C @ 5. min, 10. K/min, 200. C @ 30. min |
Capillary | DB-Wax | 2477. | Karagül-Yüceer, Drake, et al., 2001 | 30. m/0.25 mm/0.25 μm, 35. C @ 5. min, 10. K/min, 200. C @ 30. min |
Capillary | DB-Wax | 2505. | Lee, Suriyaphan, et al., 2001 | 60. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 40. C; Tend: 200. C |
Capillary | Supelcowax-10 | 2492. | Chung, 1999 | 60. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min |
Van Den Dool and Kratz RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | FFAP | 2503. | Frauendorfer and Schieberle, 2006 | 25. m/0.32 mm/0.2 μm, He; Program: 40C(1min) => 40C/min => 60C(1min) => 6C/min => 180C => 15C/min => 240C |
Capillary | FFAP | 2504. | Jezussek, Juliano, et al., 2002 | 30. m/0.25 mm/0.25 μm, He; Program: 40C(1min) => 40C/min => 50C(2min) => 6C/min => 240C |
Capillary | DB-FFAP | 2514. | Munk, Johansen, et al., 2001 | 30. m/0.32 mm/0.25 μm; Program: 40C(2min) => 40C/min => 60C (2min) => 6C/min => 180C => 10C/min => 240C(5min) |
Capillary | FFAP | 2523. | Zimmermann and Schieberle, 2000 | 30. m/0.25 mm/0.25 μm, He; Program: 35C(2min) => 40C/min => 60C => 6C/min => 180C 20C/min => 240C(10min) |
Capillary | FFAP | 2489. | Yasuhara, 1987 | 50. m/0.25 mm/0.25 μm, He; Program: 20C (5min) => 2C/min => 70C => 4C/min => 210C |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 MS | 1382. | Fanaro, Duarte, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium, 50. C @ 0.5 min, 5. K/min, 250. C @ 0.5 min |
Capillary | ZB-5 | 1396. | Harrison and Priest, 2009 | 30. m/0.25 mm/0.25 μm, Helium, 40. C @ 1. min, 6. K/min, 280. C @ 9. min |
Capillary | DB-5 | 1399. | Mallia, Escher, et al., 2009 | 60. m/0.32 mm/0.25 μm, Helium, 6. K/min, 240. C @ 5. min |
Capillary | HP-1 | 1351. | Breme, Langle, et al., 2008 | 50. m/0.20 mm/0.33 μm, Helium, 2. K/min, 250. C @ 20. min; Tstart: 60. C |
Capillary | HP-1 | 1354. | Breme, Langle, et al., 2008 | 50. m/0.20 mm/0.33 μm, Helium, 2. K/min, 250. C @ 20. min; Tstart: 60. C |
Capillary | SPB-5 | 1408. | Sebastian, Viallon-Fernandez, et al., 2003 | 60. m/0.32 mm/1.0 μm, Helium, 3. K/min; Tstart: 30. C; Tend: 230. C |
Capillary | DB-5 | 1410. | Sanz, Czerny, et al., 2002 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 6. K/min, 230. C @ 5. min |
Capillary | DB-5MS | 1427. | Cadwallader and Heo, 2001 | 30. m/0.53 mm/1.5 μm, He, 40. C @ 5. min, 6. K/min, 225. C @ 30. min |
Capillary | AT-1 | 1374. | Kelling, 2001 | He, 50. C @ 2. min, 10. K/min; Tend: 300. C |
Capillary | DB-5 MS | 1401. | Suriyaphan, Drake, et al., 1999 | 60. m/0.32 mm/0.25 μm, Helium, 40. C @ 5. min, 3. K/min, 200. C @ 30. min |
Capillary | HP-1 | 1362. | Boatright and Crum, 1997 | 30. m/0.25 mm/0.1 μm, He, 50. C @ 2. min, 5. K/min, 300. C @ 3. min |
Capillary | DB-5 | 1388. | Moio, Dekimpe, et al., 1993 | 30. m/0.32 mm/1. μm, H2, 3. K/min; Tstart: 40. C; Tend: 220. C |
Capillary | Ultra-1 | 1339. | Okumura, 1991 | 25. m/0.32 mm/0.25 μm, He, 3. K/min; Tstart: 80. C; Tend: 260. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SE-54 | 1388. | Christlbauer and Schieberle, 2009 | 30. m/0.32 mm/0.25 μm, Helium; Program: 35 0C (2 min) 10 0C/min -> 50 0C (2 min) 6 0C/min -> 250 0C |
Capillary | HP-1 | 1351. | Breme, Langle, et al., 2008 | 50. m/0.20 mm/0.33 μm, Helium; Program: not specified |
Capillary | DB-5 | 1388. | Buettner, 2007 | 30. m/0.32 mm/0.25 μm; Program: 40C(2min) => 40C/min => 60C(2min) => 6C/min => 180C => 15C/min => 230C(10min) |
Capillary | DB-5 | 1387. | Steinhaus and Schieberle, 2005 | 30. m/0.32 mm/0.25 μm, He; Program: 40 0C (2 min) 6 K/min -> 190 0C 12 K/min -> 240 0C |
Capillary | SE-54 | 1388. | Buettner and Welle, 2004 | 30. m/0.32 mm/0.25 μm, He; Program: 40C (2min) => 40C/min => 50C(2min) => 6C/min => 180C => 15C/min => 230C(10min) |
Capillary | SE-54 | 1388. | Buettner, 2004 | 30. m/0.32 mm/0.25 μm, He; Program: 40C(2min) => 40C/min => 50C(2min) => 6C/min => 180C => 15C/min => 230C (10min) |
Capillary | HP-5 | 1409. | Garcia-Estaban, Ansorena, et al., 2004 | 50. m/0.32 mm/1.05 μm; Program: 40C(10min) => 5C/min => 200C => 20C/min => 250C(5min) |
Capillary | SPB-5 | 1402. | Begnaud, Pérès, et al., 2003 | 60. m/0.32 mm/1. μm; Program: not specified |
Capillary | DB-5MS | 1420. | Young, Lane, et al., 2003 | 30. m/0.25 mm/1. μm; Program: 50C => 3C/min => 160C => 6C/min => 250C => 25C/min => 325C |
Capillary | SE-54 | 1388. | Schermann and Schieberle, 1997 | 30. m/0.32 mm/0.25 μm, He; Program: 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C => 10C/min => 240C |
Capillary | DB-5 | 1390. | Schieberle, 1996 | Column length: 30. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | DB-1 | 1365. | Kawai, Ishida, et al., 1991 | 60. m/0.25 mm/0.25 μm; Program: not specified |
Capillary | DB-1 | 1365. | Kawai, Ishida, et al., 1991 | 60. m/0.25 mm/0.25 μm; Program: not specified |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | FFAP | 2484. | Christlbauer and Schieberle, 2009 | 30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 6. K/min; Tend: 240. C |
Capillary | DB-Wax | 2500. | Mallia, Escher, et al., 2009 | 30. m/0.32 mm/0.25 μm, Helium, 6. K/min, 240. C @ 5. min |
Capillary | DB-Wax | 2459. | Kishimoto, Wanikawa, et al., 2006 | 15. m/0.32 mm/0.25 μm, He, 6. K/min, 230. C @ 20. min; Tstart: 40. C |
Capillary | DB-FFAP | 2490. | Sanz, Czerny, et al., 2002 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 6. K/min, 230. C @ 5. min |
Capillary | HP-FFAP | 2500. | Preininger and Ullrich, 2001 | 50. m/0.32 mm/0.5 μm, 6. K/min, 230. C @ 15. min; Tstart: 35. C |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | EC-1000 | 2530. | Delabre and Bendall, 9999 | Program: not specified |
Capillary | Polyethylene glycol (Free Fatty Acid Phase) | 2495. | Harraca, Syed, et al., 2009 | Column length: 30. m; Column diameter: 0.25 mm; Program: not specified |
Capillary | Polyethylene glycol (Free Fatty Acid Phase) | 2510. | Harraca, Syed, et al., 2009 | Column length: 30. m; Column diameter: 0.25 mm; Program: not specified |
Capillary | DB-FFAP | 2484. | Buettner, 2007 | 30. m/0.32 mm/0.25 μm; Program: 40C(2min) => 40C/min => 60C(2min) => 6C/min => 180C => 15C/min => 230C(10min) |
Capillary | DB-Wax | 2495. | Steinhaus and Schieberle, 2005 | 30. m/0.32 mm/0.25 μm, He; Program: 40 0C (2 min) 6 K/min -> 190 0C 12 K/min -> 240 0C |
Capillary | DB-FFAP | 2484. | Buettner and Welle, 2004 | 30. m/0.32 mm/0.25 μm, He; Program: 40C (2min) => 40C/min => 60C(2min) => 6C/min => 180C => 15C/min => 230C(10min) |
Capillary | DB-FFAP | 2484. | Buettner, 2004 | 30. m/0.32 mm/0.25 μm, He; Program: 40C(2min) => 40C/min => 60C(2min) => 6C/min => 180C => 15C/min => 230C (10min) |
Capillary | DB-Wax | 2496. | Peterson and Reineccius, 2003, 2 | Program: not specified |
Capillary | FFAP | 2494. | Schermann and Schieberle, 1997 | 30. m/0.32 mm/0.25 μm, He; Program: 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C => 10C/min => 240C |
Lee's RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 237.80 | Rostad and Pereira, 1986 | 30. m/0.26 mm/0.25 μm, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min |
Capillary | SE-52 | 239.20 | Vassilaros, Kong, et al., 1982 | 20. m/0.30 mm/0.25 μm, H2, 40. C @ 2. min, 4. K/min; Tend: 265. C |
Capillary | SE-52 | 236.66 | Lee, Vassilaros, et al., 1979 | 12. m/0.3 mm/0.34 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C |
Lee's RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Methyl Silicone | 237.80 | Eckel, Ross, et al., 1993 | Program: not specified |
Capillary | Methyl Silicone | 237.88 | Eckel, Ross, et al., 1993 | Program: not specified |
References
Go To: Top, IR Spectrum, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Tibor and Anna, 1971
Tibor, T.; Anna, B.,
Gázkromatográfiás retenció és a kémiai szerkezet, I.,
Magy. Kem. Foly., 1971, 77, 576-587. [all data]
Engel and Ratel, 2007
Engel, E.; Ratel, J.,
Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication,
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Lozano P.R., Drake M., et al., 2007
Lozano P.R.; Drake M.; Benitez D.; Cadwallader K.R.,
Instrumental and sensory characterization of heat-induced odorants in aseptically packaged soy milk,
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Schlutt B., Moran N., et al., 2007
Schlutt B.; Moran N.; Schieberle P.; Hofmann T.,
Sensory-directed identification of creaminess-enhancing volatiles and semivolatiles in full-fat cream,
J. Agric. Food Chem., 2007, 55, 23, 9634-9645, https://doi.org/10.1021/jf0721545
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Alves, Pinto, et al., 2005
Alves, R.J.V.; Pinto, A.C.; da Costa, A.V.M.; Rezende, C.M.,
Zizyphus mauritiana Lam. (Rhamnaceae) and the chemical composition of its floral fecal odor,
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Colahan-Sederstrom and Peterson, 2005
Colahan-Sederstrom, P.M.; Peterson, D.G.,
Inhibition of key aroma compound generated during ultrahigh-temperature processing of bovine milk via epicatechin addition,
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Whetstine, M.E.C.; Cadwallader, K.R.; Drake, M.A.,
Characterization of aroma compounds responsible for the rosy/floral flavor in cheddar cheese,
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Mahajan, Goddik, et al., 2004
Mahajan, S.S.; Goddik, L.; Qian, M.C.,
Aroma Compounds in Sweet Whey Powder,
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Karagül-Yüceer, Y.; Vlahovich, K.N.; Drake, M.A.; Cadwallader, K.R.,
Characteristic aroma components of rennet casein,
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Peterson and Reineccius, 2003
Peterson, D.G.; Reineccius, G.A.,
Characterization of the volatile compounds that constitute fresh sweet cream butter aroma,
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Peterson and Reineccius, 2003, 2
Peterson, D.G.; Reineccius, G.A.,
Determination of the aroma impact compounds in heated sweet cream butter,
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Karagül-Yüceer, Cadwallader, et al., 2002
Karagül-Yüceer, Y.; Cadwallader, K.R.; Drake, M.A.,
Volatile flavor components of stored nonfat dry milk,
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Karagül-Yüceer, Drake, et al., 2001
Karagül-Yüceer, Y.; Drake, M.; Cadwallader, K.R.,
Aroma-active components of nonfat dry milk,
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Lee, Suriyaphan, et al., 2001
Lee, G.-H.; Suriyaphan, O.; Cadwallader, K.R.,
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Moio L., Rillo L., et al., 1996
Moio L.; Rillo L.; Ledda A.; Addeo F.,
Odorous constituents of ovine milk in relationship to diet,
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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,
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Kim, Lee, et al., 2003
Kim, T.H.; Lee, S.M.; Kim, Y.-S.; Kim, K.H.; Oh, S.; Lee, H.J.,
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Buettner, A.; Welle, F.,
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Schermann, P.; Schieberle, P.,
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Odour-active compounds in moderately roasted sesame,
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Notes
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