2-Heptanone
- Formula: C7H14O
- Molecular weight: 114.1855
- IUPAC Standard InChIKey: CATSNJVOTSVZJV-UHFFFAOYSA-N
- CAS Registry Number: 110-43-0
- 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: n-Amyl methyl ketone; n-Pentyl methyl ketone; Amyl methyl ketone; Butylacetone; Heptan-2-one; Methyl amyl ketone; Methyl n-amyl ketone; Methyl n-pentyl ketone; Methyl pentyl ketone; Pentyl methyl ketone; n-C5H11COCH3; 2-Ketoheptane; Amyl-methyl-cetone; Ketone, methyl pentyl; Methyl-amyl-cetone; UN 1110; Ketone C-7; 2-Heptanal; Heptanone-2; NSC 7313
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Van Den Dool and Kratz RI, non-polar column, temperature ramp
Go To: Top, 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
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SPB-5 | DB-5MS | DB-5 | SPB-5 | HP-5 |
Column length (m) | 60. | 30. | 60. | 60. | 30. |
Carrier gas | He | He | N2 | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.32 | 0.32 | 0.25 |
Phase thickness (μm) | 1. | 0.25 | 1. | 1. | 0.25 |
Tstart (C) | 40. | 35. | 40. | 40. | 60. |
Tend (C) | 230. | 225. | 260. | 230. | 220. |
Heat rate (K/min) | 3. | 10. | 4. | 3. | 5. |
Initial hold (min) | 2. | 5. | 2. | 5. | 10. |
Final hold (min) | 10. | 25. | 10. | 5. | |
I | 889. | 900. | 891. | 889. | 893. |
Reference | Engel and Ratel, 2007 | Lozano P.R., Drake M., et al., 2007 | Methven L., Tsoukka M., et al., 2007 | Deport, Ratel, et al., 2006 | Flamini, Tebano, et al., 2006 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | CP Sil 8 CB | HP-5 | CP Sil 5 CB | CP Sil 5 CB | CP-Sil 8CB-MS |
Column length (m) | 50. | 30. | 25. | 25. | 0. |
Carrier gas | He | H2 | He | He | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.4 | 0.25 | ||
Tstart (C) | 60. | 50. | 80. | 80. | 40. |
Tend (C) | 220. | 220. | 270. | 270. | 280. |
Heat rate (K/min) | 4. | 3. | 10. | 10. | 4. |
Initial hold (min) | 5. | 2. | |||
Final hold (min) | 30. | 20. | 5. | ||
I | 889. | 849. | 871. | 871. | 891. |
Reference | Mahadevan and Farmer, 2006 | Xian Q., Chen H., et al., 2006 | Ziegenbein, Hanssen, et al., 2006 | Ziegenbein, Hanssen, et al., 2006, 2 | Elmore, Cooper, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | 5 % Phenyl methyl siloxane | HP-5MS | HP-5 | HP-5 | CP-Sil 8CB-MS |
Column length (m) | 30. | 30. | 25. | 25. | 60. |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.2 | 0.2 | 0.25 |
Phase thickness (μm) | 1. | 0.25 | 1. | 1. | 0.25 |
Tstart (C) | 40. | 60. | 40. | 40. | 40. |
Tend (C) | 250. | 250. | 280. | 280. | 280. |
Heat rate (K/min) | 7. | 4. | 5. | 5. | 4. |
Initial hold (min) | 10. | 2. | 2. | ||
Final hold (min) | 5. | 20. | 5. | 5. | 5. |
I | 905. | 889. | 898. | 898. | 898. |
Reference | Estevez, Ventanas, et al., 2005 | Pino, Mesa, et al., 2005 | Solina, Baumgartner, et al., 2005 | Solina, Baumgartner, et al., 2005 | Hierro, de la Hoz, et al., 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SPB-5 | SPB-5 | HP-5 | HP-5MS | CP-Sil 8CB-MS |
Column length (m) | 30. | 30. | 30. | 30. | 60. |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.1 | 0.25 | 0.25 |
Tstart (C) | 60. | 60. | -30. | 50. | 40. |
Tend (C) | 250. | 250. | 250. | 200. | 280. |
Heat rate (K/min) | 4. | 4. | 10. | 6. | 4. |
Initial hold (min) | 2. | 2. | 1. | 1.5 | 2. |
Final hold (min) | 20. | 20. | 5. | 5. | 5. |
I | 895. | 889. | 890. | 894. | 902. |
Reference | Píno, Marbot, et al., 2004 | Pino, Marbot, et al., 2004 | Siegmund and Murkovic, 2004 | Weissbecker, Holighaus, et al., 2004 | Bruna, Hierro, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Petrocol DH | HP-5 | HP-5 | DB-5 | DB-5 |
Column length (m) | 50. | 30. | 30. | 30. | 30. |
Carrier gas | He | N2 | N2 | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.5 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 35. | 60. | 60. | 60. | 35. |
Tend (C) | 200. | 220. | 220. | 240. | 250. |
Heat rate (K/min) | 3. | 5. | 5. | 3. | 4. |
Initial hold (min) | 10. | 10. | 10. | 2. | |
Final hold (min) | 10. | 4. | |||
I | 877.1 | 893. | 890. | 891. | 891. |
Reference | Censullo, Jones, et al., 2003 | Dural, Bagci, et al., 2003 | Ertugrul, Dural, et al., 2003 | Flamini, Cioni, et al., 2003 | Peterson and Reineccius, 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SPB-5 | DB-1 | DB-5 | BPX-5 | CP Sil 8 CB |
Column length (m) | 30. | 30. | 30. | 50. | 60. |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 1. | 0.5 | 0.25 |
Tstart (C) | 60. | 40. | 50. | 60. | 40. |
Tend (C) | 250. | 325. | 200. | 250. | 250. |
Heat rate (K/min) | 4. | 3. | 2.5 | 4. | 4. |
Initial hold (min) | 2. | 5. | 8. | ||
Final hold (min) | 20. | 20. | 10. | ||
I | 895. | 846.9 | 887.3 | 902. | 898. |
Reference | Pino, Marbot, et al., 2003 | Sun and Stremple, 2003 | Xu, van Stee, et al., 2003 | Bredie, Mottram, et al., 2002 | Duckham, Dodson, et al., 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | CP Sil 8 CB | CP Sil 8 CB | CP Sil 5 CB | CP Sil 5 CB | CP-Sil 8CB-MS |
Column length (m) | 60. | 60. | 50. | 30. | 60. |
Carrier gas | He | He | H2 | H2 | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.15 | 0.25 | 0.25 |
Tstart (C) | 40. | 40. | 40. | 60. | 40. |
Tend (C) | 250. | 280. | 300. | 280. | 280. |
Heat rate (K/min) | 4. | 4. | 4. | 2. | 4. |
Initial hold (min) | 8. | 2. | 3. | 10. | 2. |
Final hold (min) | 10. | 40. | |||
I | 900. | 892. | 890. | 859. | 893. |
Reference | Duckham, Dodson, et al., 2002 | Elmore, Campo, et al., 2002 | Heinrich, Pfeifhofer, et al., 2002 | Pino, Marbot, et al., 2002 | Bruna, Hierro, et al., 2001 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-1 | SPB-Sulfur | SPB-1 | CP Sil 5 CB | DB-1 |
Column length (m) | 60. | 30. | 30. | 50. | 30. |
Carrier gas | He | He | He | H2 | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 1. | 4. | 4. | 0.4 | 0.25 |
Tstart (C) | 40. | 40. | 45. | 60. | 40. |
Tend (C) | 220. | 200. | 240. | 280. | 245. |
Heat rate (K/min) | 2. | 4. | 5. | 3. | 3. |
Initial hold (min) | 5. | 12.5 | 13. | 10. | 3. |
Final hold (min) | 5. | 60. | 20. | ||
I | 869. | 869.9 | 872. | 859. | 871. |
Reference | Kim, 2001 | de Lacy Costello, Evans, et al., 2001 | Larráyoz, Addis, et al., 2001 | Pino, Marbot, et al., 2001 | Brat, Brillouet, et al., 2000 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | CP Sil 8 CB | DB-5 | DB-5 | DB-5 | CP Sil 8 CB |
Column length (m) | 60. | 30. | 30. | 30. | 50. |
Carrier gas | He | H2 | H2 | H2 | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 1. | 1. | 1. | |
Tstart (C) | 40. | 40. | 40. | 40. | 60. |
Tend (C) | 280. | 210. | 210. | 210. | 220. |
Heat rate (K/min) | 4. | 3. | 3. | 3. | 4. |
Initial hold (min) | 2. | 5. | |||
Final hold (min) | 30. | ||||
I | 891. | 891. | 893. | 894. | 887. |
Reference | Elmore, Mottram, et al., 2000 | Moio, Piombino, et al., 2000 | Moio, Piombino, et al., 2000 | Moio, Piombino, et al., 2000 | Chevance and Farmer, 1999 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | OV-1 | OV-1 | BPX-5 | SPB-5 | SE-54 |
Column length (m) | 20. | 20. | 50. | 60. | 25. |
Carrier gas | He | He | He | He | H2 |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.31 |
Phase thickness (μm) | 0.3 | 0.3 | 0.50 | 1. | |
Tstart (C) | 45. | 45. | 40. | 40. | 35. |
Tend (C) | 220. | 220. | 280. | 200. | 250. |
Heat rate (K/min) | 10. | 10. | 4. | 3. | 4. |
Initial hold (min) | 5. | 5. | 5. | 3. | |
Final hold (min) | 10. | 10. | 2. | ||
I | 871. | 879. | 900. | 889. | 890. |
Reference | Valero, Sanz, et al., 1999 | Valero, Sanz, et al., 1999 | Aaslyng, Elmore, et al., 1998 | Verdier-Metz., Coulon, et al., 1998 | Li, Wang, et al., 1998 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | DB-5 | DB-5 | DB-5 | DB-1 |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | H2 | H2 | H2 | He | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 1. | 1. | 1. | 1. | 5. |
Tstart (C) | 60. | 40. | 40. | 40. | 35. |
Tend (C) | 250. | 210. | 210. | 210. | 270. |
Heat rate (K/min) | 4. | 3. | 3. | 3. | 10. |
Initial hold (min) | 5. | 1. | |||
Final hold (min) | 20. | ||||
I | 890. | 891. | 893. | 893. | 872. |
Reference | Madruga and Mottram, 1998 | Moio and Addeo, 1998 | Moio and Addeo, 1998 | Moio and Addeo, 1998 | Bartelt, 1997 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-1 | DB-1 | DB-1 | DB-1 | SE-30 |
Column length (m) | 25. | 25. | 30. | 30. | 50. |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.2 | 0.2 | 0.248 | 0.248 | 0.32 |
Phase thickness (μm) | 0.11 | 0.11 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 50. | 50. | 50. | 50. | 50. |
Tend (C) | 250. | 250. | 250. | 250. | 250. |
Heat rate (K/min) | 5. | 5. | 5. | 5. | 4. |
Initial hold (min) | 5. | 5. | |||
Final hold (min) | |||||
I | 874. | 876. | 863. | 864. | 860. |
Reference | Warthen, Lee, et al., 1997 | Warthen, Lee, et al., 1997 | DeMilo, Lee, et al., 1996 | DeMilo, Lee, et al., 1996 | Misharina and Golovnya, 1996 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | DB-5 | SPB-1 | DB-1 | OV-101 |
Column length (m) | 30. | 30. | 30. | 60. | 50. |
Carrier gas | H2 | H2 | He | H2 | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.25 | 0.31 |
Phase thickness (μm) | 1. | 1. | 0.25 | 0.25 | 0.5 |
Tstart (C) | 40. | 40. | 50. | 50. | 50. |
Tend (C) | 220. | 220. | 250. | 250. | 250. |
Heat rate (K/min) | 3. | 3. | 5. | 2.5 | 4. |
Initial hold (min) | 5. | 5. | |||
Final hold (min) | |||||
I | 891. | 891. | 867. | 870. | 865. |
Reference | Moio L., Rillo L., et al., 1996 | Moio L., Rillo L., et al., 1996 | Lee, DeMilo, et al., 1995 | Stashenko, Villa, et al., 1995 | Misharina, Golovnya, et al., 1992 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SE-30 | DB-1 | DB-1 | OV-1 | SPB-1 |
Column length (m) | 22. | 60. | 60. | 60. | 60. |
Carrier gas | N2 | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.30 | 0.32 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 1.0 | 0.25 | 0.25 | ||
Tstart (C) | 60. | 50. | 40. | 50. | 35. |
Tend (C) | 250. | 250. | 220. | 225. | 235. |
Heat rate (K/min) | 2. | 4. | 2. | 1.5 | 2. |
Initial hold (min) | 0.1 | 10. | |||
Final hold (min) | 10. | 50. | 40. | ||
I | 866. | 864. | 877. | 865. | 873. |
Reference | de Frutos, Sanz, et al., 1991 | Flath, Light, et al., 1990 | Zhang and Ho, 1989 | Chen and Ho, 1987 | Huang, Bruechert, et al., 1987 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Packed |
---|---|---|---|---|---|
Active phase | SPB-1 | OV-1 | CP Sil 5 CB | OV-1 | Apiezon M |
Column length (m) | 60. | 50. | 25. | 183. | 1.5 |
Carrier gas | He | H2 | N2 | N2 | |
Substrate | Celite 545 | ||||
Column diameter (mm) | 0.25 | 0.2 | 0.22 | ||
Phase thickness (μm) | 0.25 | ||||
Tstart (C) | 35. | 50. | 70. | 0. | 75. |
Tend (C) | 235. | 200. | 205. | 230. | 200. |
Heat rate (K/min) | 2. | 2. | 4. | 1. | 6. |
Initial hold (min) | 10. | ||||
Final hold (min) | 40. | 55. | |||
I | 873. | 844. | 875. | 871. | 852. |
Reference | Huang, Bruechert, et al., 1987 | Wu and Liou, 1986 | Hendriks and Bruins, 1983 | Schreyen, Dirinck, et al., 1976 | Golovnya and Uraletz, 1971 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Packed | Packed |
---|---|---|
Active phase | Apiezon M | SE-30 |
Column length (m) | 1.5 | |
Carrier gas | N2 | |
Substrate | Celite 545 | Celite |
Column diameter (mm) | ||
Phase thickness (μm) | ||
Tstart (C) | 75. | 75. |
Tend (C) | 200. | 228. |
Heat rate (K/min) | 6. | |
Initial hold (min) | ||
Final hold (min) | ||
I | 856. | 873. |
Reference | Golovnya and Uraletz, 1971 | van den Dool and Kratz, 1963 |
Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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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Instrumental and sensory characterization of heat-induced odorants in aseptically packaged soy milk,
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Methven L., Tsoukka M., et al., 2007
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Influence of sulfur amino acids on the volatile and nonvolatile components of cooked salmon (Salmo salar),
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Deport, Ratel, et al., 2006
Deport, C.; Ratel, J.; Berdagué, J.-L.; Engel, E.,
Comprehensive combinatory standard correction: A calibration method for handling instrumental drifts of gas chromatography-mass spectrometry systems,
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Mahadevan and Farmer, 2006
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Key Odor Impact Compounds in Three Yeast Extract Pastes,
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Xian Q., Chen H., et al., 2006
Xian Q.; Chen H.; Zou H.; Yin D.,
Chemical composition of essential oils of two submerged macrophytes, Ceratophyllum demersum L. and Vallisneria spiralis L.,
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Secondary metabolites from Ganoderma lucidum and Spongiporus leucomallellus,
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Ziegenbein, Hanssen, et al., 2006, 2
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Chemical constituents of the essential oils of three wood-rotting fungi,
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Elmore, J.S.; Cooper, S.L.; Enser, M.; Mottram, D.S.; Sinclair, L.A.; Wilkinson, R.G.; Wood, J.D.,
Dietary manipulation of fatty acid composition in lamb meat and its effect on the volatile aroma compounds of grilled lamb,
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Estevez, Ventanas, et al., 2005
Estevez, M.; Ventanas, S.; Ramirez, R.; Cava, R.,
Influence of the Addition of Rosemary Essential Oil on the Volatiles Pattern of Porcine Frankfurters,
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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,
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Solina, Baumgartner, et al., 2005
Solina, M.; Baumgartner, P.; Johnson, R.L.; Whitfield, F.B.,
Volatile aroma components of soy protein isolate and acid-hydrolysed vegetable protein,
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Hierro, de la Hoz, et al., 2004
Hierro, E.; de la Hoz, L.; Ordóñez, J.A.,
Headspace volatile compounds from salted and occasionally smoked dried meats (cecinas) as affected by animal species,
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Píno, Marbot, et al., 2004
Píno, J.A.; Marbot, R.; Vázquez, C.,
Volatile components of the fruits of Vangueria madagascariensis J. F. Gmel. from Cuba,
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Pino, Marbot, et al., 2004
Pino, J.A.; Marbot, R.; Rosado, A.; Vázquez, C.,
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Siegmund and Murkovic, 2004
Siegmund, B.; Murkovic, M.,
Changes in chemical composition of pumpkin seeds during the roasting process for production of pumpkin seed oil (Part 2: volatile compounds),
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Notes
Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, References
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