2-Pentanone, 4-hydroxy-4-methyl-
- Formula: C6H12O2
- Molecular weight: 116.1583
- IUPAC Standard InChI: InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
- IUPAC Standard InChIKey: SWXVUIWOUIDPGS-UHFFFAOYSA-N
- CAS Registry Number: 123-42-2
- 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: Acetonyldimethylcarbinol; Diacetone alcohol; Diketone alcohol; Tyranton; 4-Hydroxy-4-methylpentan-2-one; (CH3)2C(OH)CH2C(O)CH3; 4-Hydroxy-4-methyl-2-pentanone; 2-Methyl-2-pentanol-4-one; 4-Methyl-2-pentanon-4-ol; Pyranton A; Diacetonalcohol; Diacetonalcool; Diacetonalkohol; Diacetone-alcool; 4-Hydroxy-2-keto-4-methylpentane; 4-Hydroxy-4-methyl-pentan-2-on; 4-Idrossi-4-metil-pentan-2-one; Diacetone; 4-Hydroxy-4-methylpentanone-2; Pyranton; UN 1148; 2-Hydroxy-2-methyl-4-pentanone; 4-Methyl-4-hydroxy-2-pentanone; Pyraton; NSC 9005; 4-hydroxy-4-methyl-pentanone; 4-Methyl-4-hydroxypentan-2-one
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Gas phase thermochemistry 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -116.2 | kcal/mol | Semi | Stewart, 2004 | |
| ΔfH°gas | -129.23 | kcal/mol | Ccb | Vilcu, Perisanu, et al., 1975 | ALS |
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry 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
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
| 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 | Chemical Concepts |
| NIST MS number | 159868 |
Gas Chromatography
Go To: Top, Gas phase thermochemistry 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
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Apiezon L | 120. | 798. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
Kovats' RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 811. | Takeoka, Perrino, et al., 1996 | 60. m/0.25 mm/0.25 μm, 30. C @ 4. min, 2. K/min; Tend: 220. C |
| Capillary | DB-1 | 814. | Takeoka, Perrino, et al., 1996 | 60. m/0.25 mm/0.25 μm, 30. C @ 4. min, 2. K/min; Tend: 220. C |
| Capillary | SE-30 | 810. | Jantan, Ali, et al., 1995 | N2, 60. C @ 10. min, 3. K/min, 180. C @ 1. min; Column length: 25. m; Column diameter: 0.2 mm |
| Capillary | SE-30 | 836. | Greenberg, 1981 | He, 70. C @ 2. min, 5. K/min, 170. C @ 5. min; Column length: 50. m; Column diameter: 0.5 mm |
Kovats' RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Methyl Silicone | 818. | Bruce, Cork, et al., 2002 | Program: not specified |
| Capillary | Methyl Silicone | 821. | Bruce, Cork, et al., 2002 | Program: not specified |
Kovats' RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Polyethylene Glycol | 1366. | Bruce, Cork, et al., 2002 | Program: not specified |
| Capillary | Polyethylene Glycol | 1369. | Bruce, Cork, et al., 2002 | Program: not specified |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 844. | Osorio, Alarcon, et al., 2006 | 25. m/0.2 mm/0.33 μm, 4. K/min; Tstart: 50. C; Tend: 300. C |
| Capillary | DB-5 | 809. | Wu, Zorn, et al., 2005 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
| Capillary | DB-5 | 841.3 | Xu, van Stee, et al., 2003 | 30. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C |
| Capillary | DB-1 | 816. | Brat, Brillouet, et al., 2000 | 30. m/0.32 mm/0.25 μm, H2, 40. C @ 3. min, 3. K/min, 245. C @ 20. min |
| Capillary | DB-1 | 811. | Flath, Light, et al., 1990 | 50. C @ 0.1 min, 4. K/min; Column length: 60. m; Column diameter: 0.32 mm; Tend: 250. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-PONA | 812. | Maignial, Pibarot, et al., 1992 | 50. m/0.2 mm/0.5 μm; Program: 20C(0.5min) => fast => 60C => 4C/min => 250C |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1352. | Osorio, Alarcon, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 4. min, 4. K/min, 220. C @ 20. min |
| Capillary | ZB-Wax | 1346. | Wu, Zorn, et al., 2005 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
| Capillary | ZB-Wax | 1344. | Ledauphin, Saint-Clair, et al., 2004 | 30. m/0.25 mm/0.15 μm, He, 35. C @ 5. min, 5. K/min, 220. C @ 10. min |
| Capillary | DB-Wax | 1351. | Shimoda, Shigematsu, et al., 1995 | 60. m/0.25 mm/0.25 μm, 2. K/min; Tstart: 50. C; Tend: 230. C |
| Capillary | DB-Wax | 1351. | Shimoda, Shigematsu, et al., 1995, 2 | 60. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 50. C; Tend: 230. C |
Van Den Dool and Kratz RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Supelcowax-10 | 1366. | Maignial, Pibarot, et al., 1992 | 60. m/0.25 mm/0.25 μm; Program: 20C(0.5min) => fast => 60C => 4C/min => 220C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 MS | 847. | Nawrath, Mgode, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium, 50. C @ 5. min, 5. K/min; Tend: 320. C |
| Capillary | VF-5 MS | 844. | Leffingwell and Alford, 2011 | 60. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C |
| Capillary | VF-5 MS | 850. | Leffingwell and Alford, 2011 | 60. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C |
| Capillary | DB-5 MS | 838. | Chalchat, Figueredo, et al., 2010 | 25. m/0.30 mm/0.25 μm, Helium, 3. K/min; Tstart: 50. C; Tend: 240. C |
| Capillary | DB-5 MS | 838. | Chalchat, Figueredo, et al., 2010 | 25. m/0.30 mm/0.25 μm, Helium, 3. K/min; Tstart: 50. C; Tend: 240. C |
| Capillary | HP-5 MS | 831. | Lazarevic, Radulovic, et al., 2010 | 30. m/0.25 mm/0.25 μm, Helium, 5. K/min; Tstart: 70. C; Tend: 290. C |
| Capillary | HP-5 MS | 839. | Radulovic, Blagojevic, et al., 2010 | 30. m/0.25 mm/0.25 μm, Helium, 5. K/min, 290. C @ 10. min; Tstart: 70. C |
| Capillary | HP-5MS | 830. | Cho, Abd El-Aty, et al., 2007 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 4. min, 5. K/min, 280. C @ 10. min |
| Capillary | DB-5 | 834. | Morteza-Semnani, Akbarzadeh, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 60. C; Tend: 220. C |
| Capillary | DB-5 | 834. | Morteza-Semnani, Akbarzadeh, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 5. min, 4. K/min; Tend: 220. C |
| Capillary | DB-5 | 834. | Morteza-Semnani and Saeedi, 2005 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 4. min, 4. K/min; Tend: 220. C |
| Capillary | HP-5 | 809. | N/A | 30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
| Capillary | HP-5 | 811. | N/A | 30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
| Capillary | BP-1 | 842. | Health Safety Executive, 2000 | 50. m/0.22 mm/0.75 μm, He, 5. K/min; Tstart: 50. C; Tend: 200. C |
| Capillary | DB-5 | 840. | Tellez, Canel, et al., 1999 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C |
| Capillary | DB-1 | 814. | Tai and Ho, 1998 | 60. m/0.32 mm/1.0 μm, He, 2. K/min; Tstart: 40. C; Tend: 280. C |
| Capillary | OV-101 | 810. | Yang and Sugisawa, 1990 | N2, 2. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 80. C; Tend: 200. C |
| Capillary | OV-101 | 815. | Yang and Sugisawa, 1990 | N2, 2. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 80. C; Tend: 200. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | TR-5 MS | 838. | Kurashov, Mitrukova, et al., 2014 | 15. m/0.25 mm/0.25 μm, Helium; Program: 35 0C (3 min) 2 0C/min -> 60 0C (3 min) 2 0C/min -> 80 0C (3 min) 4 0C/min -> 120 0C (3 min) 5 0C/min -> 150 0C (3 min) 15 0C/min -> 240 0C (10 min) |
| Capillary | Siloxane, 5 % Ph | 848. | VOC BinBase, 2012 | Program: not specified |
| Capillary | Polydimethyl siloxane, 5 % phenyl | 848. | Skogerson, Wohlgemuth, et al., 2011 | Program: not specified |
| Capillary | DB-1 | 815. | Delort and Jaquier, 2009 | 60. m/0.25 mm/0.25 μm, Helium; Program: 50 0C (5 min) 3 0C/min -> 120 0C 5 0C/min -> 250 0C (3 min) 15 0C/min -> 300 0C (20 min) |
| Capillary | DB-5 | 784. | da Fonseca, Bizerra, et al., 2009 | 30. m/0.25 mm/0.25 μm, Hydrogen; Program: 35 0C 4 0C/min -> 180 0C 17 0C/min -> 280 0C (10 min) |
| Capillary | HP-5 | 839. | Ventanas, Estevez, et al., 2008 | 50. m/0.32 mm/1.05 μm, Helium; Program: 40 0C (10 min) 5 0C/min -> 200 0C 15 0C/min -> 250 0C (10 min) |
| Capillary | DB-5 MS | 842. | Watanabe, Ueda, et al., 2008 | 30. m/0.32 mm/1.0 μm, Helium; Program: -10 0C (3 min) 50 0C/min -> 40 0C 5 0C/min -> 290 0C (5 min) |
| Capillary | 818. | Bruce, Cork, et al., 2002, 2 | Program: not specified | |
| Capillary | 821. | Bruce, Cork, et al., 2002, 2 | Program: not specified | |
| Capillary | HP-5 | 851. | Timón, Ventanas, et al., 1998 | 50. m/0.32 mm/0.52 μm, He; Program: 35 0C 10 0C/min -> 200 0C (20 min) 5 0C/min -> 230 0C (50 min) |
| Capillary | SPB-1 | 820. | Flanagan, Streete, et al., 1997 | 60. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C |
| Capillary | DB-1 | 817. | Ciccioli, Cecinato, et al., 1994 | 60. m/0.32 mm/0.25 μm; Program: not specified |
| Capillary | DB-1 | 817. | Ciccioli, Brancaleoni, et al., 1993 | 60. m/0.32 mm/0.25 μm; Program: 3 min at 5 C; 5 - 50 C at 3 deg/min; 50 - 220 C at 5 deg/min |
| Capillary | SPB-1 | 820. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C |
| Capillary | SPB-1 | 821. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: not specified |
| Capillary | OV-1 | 811. | Ramsey and Flanagan, 1982 | Program: not specified |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | TC-FFAP | 1375. | Kurose and Yatagai, 2005 | 60. m/0.25 mm/0.4 μm, He, 3. K/min, 220. C @ 30. min; Tstart: 60. C |
| Capillary | ZB-Wax | 1338. | N/A | 30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
| Capillary | ZB-Wax | 1339. | N/A | 30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
| Capillary | ZB-Wax | 1339. | Wu, Krings, et al., 2005 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 5. K/min, 250. C @ 10. min |
| Capillary | RTX-Wax | 1385. | Galindo-Cuspinera, Lubran, et al., 2002 | 60. m/0.25 mm/0.5 μm, He, 40. C @ 5. min, 5. K/min, 180. C @ 20. min |
| Capillary | DB-Wax | 1390. | Lee and Shibamoto, 2000 | 30. m/0.25 mm/0.25 μm, He, 3. K/min, 180. C @ 40. min; Tstart: 50. C |
| Capillary | DB-Wax | 1359. | Umano, Hagi, et al., 2000 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; Tend: 200. C |
| Capillary | DB-Wax | 1376. | Iwatsuki, Mizota, et al., 1999 | 4. K/min; Column length: 30. m; Column diameter: 0.53 mm; Tstart: 60. C; Tend: 210. C |
| Capillary | DB-Wax | 1380. | Iwatsuki, Mizota, et al., 1999 | 4. K/min; Column length: 30. m; Column diameter: 0.53 mm; Tstart: 60. C; Tend: 210. C |
| Capillary | DB-Wax | 1358. | Umano, Nakahara, et al., 1999 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; Tend: 200. C |
| Capillary | Supelcowax-10 | 1396. | Campeanu, Burcea, et al., 1998 | 60. m/0.32 mm/0.5 μm, H2, 35. C @ 5. min, 5. K/min, 250. C @ 20. min |
| Capillary | Carbowax 20M | 1340. | Mihara, Tateba, et al., 1988 | N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C |
| Capillary | Carbowax 20M | 1343. | Mihara, Tateba, et al., 1988 | N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C |
| Capillary | FFAP | 1345. | Vernin, Metzger, et al., 1988 | He, 60. C @ 5. min, 2. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tend: 240. C |
| Capillary | Carbowax 20M | 1340. | Mihara, Tateba, et al., 1987 | N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C |
| Capillary | Carbowax 20M | 1343. | Mihara, Tateba, et al., 1987 | N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C |
| Capillary | Carbowax 20M | 1358. | Nykanen, 1986 | 40. C @ 5. min, 2. K/min; Column length: 25. m; Column diameter: 0.30 mm; Tend: 220. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1339. | Welke, Manfroi, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | DB-Wax | 1372. | Welke, Manfroi, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | Stabilwax | 1360. | Chinnici, Guerrero, et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium; Program: 35 0C 3 0C/min -> 100 0C 5 0C/min -> 240 0C (10 min) |
| Capillary | 1366. | Bruce, Cork, et al., 2002, 2 | Program: not specified | |
| Capillary | 1369. | Bruce, Cork, et al., 2002, 2 | Program: not specified | |
| Capillary | Carbowax 20M | 1316. | Ramsey and Flanagan, 1982 | Program: not specified |
References
Go To: Top, Gas phase thermochemistry 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.
Stewart, 2004
Stewart, J.J.P.,
Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation,
J. Mol. Model, 2004, 10, 1, 6-10, https://doi.org/10.1007/s00894-003-0157-6
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Vilcu, Perisanu, et al., 1975
Vilcu, R.; Perisanu, S.; Ciocazanu, I.,
Heats of formation in the ideal gas state of some substances containing carbon, hydrogen and oxygen,
Conf. Int. Thermodyn. Chim. C.R. 4th, 1975, 1, 105-112. [all data]
Bogoslovsky, Anvaer, et al., 1978
Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S.,
Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192. [all data]
Takeoka, Perrino, et al., 1996
Takeoka, G.; Perrino, C., Jr.; Buttery, R.,
Volatile constituents of used frying oils,
J. Agric. Food Chem., 1996, 44, 3, 654-660, https://doi.org/10.1021/jf950430m
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Jantan, Ali, et al., 1995
Jantan, I.; Ali, N.A.M.; Ahmad, A.S.; Ahmad, A.R.,
Constituents of the essential oil of Leptospermum javanicum blume from peninsular Malaysia,
Flavour Fragr. J., 1995, 10, 4, 255-258, https://doi.org/10.1002/ffj.2730100406
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Greenberg, 1981
Greenberg, M.J.,
Characterization of poultry byproduct meal flavor volatiles,
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Bruce, Cork, et al., 2002
Bruce, T.J.; Cork, A.C.; Hall, D.R.; Dunkelblum, E.,
Laboratory and field evaluation of floral odours from African marigold, Tagetes erecta, and sweet pea, Lathyrus odoratus, as kairomones for the cotton bollworm Helicoverpa armigera, 2002, retrieved from http://phero.net/iobc/samos/bulletin/bruce.pdf. [all data]
Osorio, Alarcon, et al., 2006
Osorio, C.; Alarcon, M.; Moreno, C.; Bonilla, A.; Barrios, J.; Garzon, C.; Duque, C.,
Characterization of Odor-Active Volatiles in Champa ( Campomanesia lineatifolia R. P.),
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Wu, Zorn, et al., 2005
Wu, S.; Zorn, H.; Krings, U.; Berger, R.G.,
Characteristic Volatiles from Young and Aged Fruiting Bodies of Wild Polyporus sulfureus (Bull.:Fr.) Fr.,
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Xu, van Stee, et al., 2003
Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J.,
Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere,
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Brat, Brillouet, et al., 2000
Brat, P.; Brillouet, J.-M.; Reynes, M.; Cogat, P.-O.; Ollé, D.,
Free volatile components of passion fruit puree obtained by flash vacuum-expansion,
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Flath, Light, et al., 1990
Flath, R.A.; Light, D.M.; Jang, E.B.; Mon, T.R.; John, J.O.,
Headspace Examination of Volatile Emissions from Ripening Papaya (Carica papaya L., Solo Variety),
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Maignial, Pibarot, et al., 1992
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Ledauphin, Saint-Clair, et al., 2004
Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D.,
Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry,
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Comparison of volatile compounds among different grades of green tea and their relations to odor attributes,
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Nawrath, Mgode, et al., 2012
Nawrath, T.; Mgode, G.F.; Weetjens, B.; Kaufmann, S.H.E.; Schulz, S.,
The volatiles of pathogenic and nonpathogenic mycobacteria aand related bacteria,
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Leffingwell and Alford, 2011
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Chalchat, Figueredo, et al., 2010
Chalchat, J.-C.; Figueredo, G.; Ozcan, M.M.; Unver, A.,
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Notes
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