Hexanoic acid, ethyl ester
- Formula: C8H16O2
- Molecular weight: 144.2114
- IUPAC Standard InChI: InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3
- IUPAC Standard InChIKey: SHZIWNPUGXLXDT-UHFFFAOYSA-N
- CAS Registry Number: 123-66-0
- 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. - Isotopologues:
- Other names: Ethyl caproate; Ethyl hexanoate; Caproic acid ethyl ester; n-Caproic acid ethyl ester; Acetic acid, butyl-, ethyl ester; Ethyl butyl acetate; Ethyl hexoate; Ethyl ester of hexanoic acid; Ethyl n-hexanoate; NSC 8882; 8068-81-3
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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 | DB-5 | SPB-5 | SPB-5 | 5 % Phenyl methyl siloxane | CP Sil 5 CB |
| Column length (m) | 30. | 30. | 60. | 30. | 25. |
| Carrier gas | He | He | He | He | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.53 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 1. | 0.4 | |
| Tstart (C) | 60. | 50. | 40. | 60. | 60. |
| Tend (C) | 240. | 220. | 230. | 230. | 260. |
| Heat rate (K/min) | 3. | 20. | 3. | 4. | 5. |
| Initial hold (min) | 2. | 2. | 6. | ||
| Final hold (min) | 2. | 10. | 20. | ||
| I | 999. | 1000. | 997. | 996. | 976. |
| Reference | Baccouri, Ben Temime, et al., 2007 | Balbontin, Gaete-Eastman, et al., 2007 | Engel and Ratel, 2007 | Campo, Ferreira, et al., 2006 | Kafkas, Cabaroglu, et al., 2006 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-5MS | 5 % Phenyl methyl siloxane | DB-5 | HP-5 | HP-5 |
| Column length (m) | 30. | 30. | 30. | 30. | 30. |
| Carrier gas | He | He | N2 | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 1. | 1. | 0.25 | 0.25 |
| Tstart (C) | 40. | 40. | 40. | 50. | 50. |
| Tend (C) | 200. | 250. | 230. | 250. | 250. |
| Heat rate (K/min) | 5. | 7. | 4. | 4. | 4. |
| Initial hold (min) | 5. | 10. | 2. | 5. | 5. |
| Final hold (min) | 45. | 5. | 10. | 15. | 15. |
| I | 996. | 1010. | 1000. | 1000. | 1002. |
| Reference | Whetstine M.E.C., Drake M.A., et al., 2006 | Estevez, Ventanas, et al., 2005 | Fang and Qian, 2005 | Mahattanatawee, Goodner, et al., 2005 | Mahattanatawee, Goodner, et al., 2005 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | HP-5MS | DB-5MS | DB-5 | DB-5 | ZB-5 |
| Column length (m) | 30. | 30. | 30. | 30. | 0. |
| Carrier gas | He | ||||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.5 |
| Tstart (C) | 60. | 40. | 40. | 40. | 40. |
| Tend (C) | 250. | 200. | 200. | 200. | 265. |
| Heat rate (K/min) | 4. | 10. | 10. | 10. | 7. |
| Initial hold (min) | 2. | 3. | 5. | 5. | |
| Final hold (min) | 20. | 20. | 15. | 15. | 5. |
| I | 996. | 996. | 1000. | 1000. | 995. |
| Reference | Pino, Mesa, et al., 2005 | Whetstine, Cadwallader, et al., 2005 | Avsar, Karagul-Yuceer, et al., 2004 | Avsar, Karagul-Yuceer, et al., 2004 | Gocmen, Gurbuz, et al., 2004 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | CP-Sil 8CB-MS | HP-5 | DB-1 | Ultra-2 | HP-5 |
| Column length (m) | 60. | 30. | 30. | 25. | 30. |
| Carrier gas | He | H2 | N2 | ||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 1. | 0.25 | 0.33 | 0.25 |
| Tstart (C) | 40. | -30. | 40. | 40. | 60. |
| Tend (C) | 280. | 250. | 250. | 280. | 220. |
| Heat rate (K/min) | 4. | 10. | 3. | 3. | 5. |
| Initial hold (min) | 2. | 1. | 2. | 10. | |
| Final hold (min) | 5. | 20. | 10. | ||
| I | 997. | 1000. | 980. | 1001. | 999. |
| Reference | Hierro, de la Hoz, et al., 2004 | Siegmund, Derler, et al., 2004 | Brat, Rega, et al., 2003 | Ceva-Antunes, Bizzo, et al., 2003 | Emilio Tomei, Manganelli, et al., 2003 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | CP Sil 5 CB | SPB-5 | CP-Sil 8CB-MS | SPB-1 | DB-5 |
| Column length (m) | 60. | 30. | 60. | 30. | 30. |
| Carrier gas | He | He | He | H2 | |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.32 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 4. | 0.25 |
| Tstart (C) | 60. | 60. | 40. | 45. | 60. |
| Tend (C) | 280. | 250. | 280. | 240. | 240. |
| Heat rate (K/min) | 3. | 4. | 4. | 5. | 3. |
| Initial hold (min) | 10. | 2. | 2. | 13. | |
| Final hold (min) | 60. | 20. | 5. | ||
| I | 981. | 996. | 1003. | 979. | 997. |
| Reference | Pino, Almora, et al., 2003 | Pino, Marbot, et al., 2002 | Bruna, Hierro, et al., 2001 | Larráyoz, Addis, et al., 2001 | Nogueira, Bittrich, et al., 2001 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | CP Sil 5 CB | CP Sil 5 CB | HP-5 | HP-5 | DB-1 |
| Column length (m) | 50. | 50. | 30. | 30. | 30. |
| Carrier gas | He | He | He | He | H2 |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.25 | 0.32 |
| Phase thickness (μm) | 0.4 | 0.4 | 0.25 | 0.25 | |
| Tstart (C) | 60. | 60. | 50. | 35. | 40. |
| Tend (C) | 280. | 280. | 200. | 280. | 245. |
| Heat rate (K/min) | 3. | 3. | 4. | 5.3 | 3. |
| Initial hold (min) | 10. | 10. | 1. | 3. | |
| Final hold (min) | 60. | 60. | 5. | 20. | |
| I | 981. | 981. | 1014. | 1000.0 | 985. |
| Reference | Pino and Marbot, 2001 | Pino, Marbot, et al., 2001 | Shalit, Katzir, et al., 2001 | Siegmund, Derler, 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 | DB-5 | DB-5 | DB-5 | SPB-5 | DB-5 |
| Column length (m) | 30. | 30. | 30. | 60. | 30. |
| Carrier gas | H2 | H2 | H2 | He | H2 |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.32 |
| Phase thickness (μm) | 1. | 1. | 1. | 1. | 1. |
| Tstart (C) | 40. | 40. | 40. | 40. | 40. |
| Tend (C) | 210. | 210. | 210. | 200. | 210. |
| Heat rate (K/min) | 3. | 3. | 3. | 3. | 3. |
| Initial hold (min) | 5. | ||||
| Final hold (min) | 2. | ||||
| I | 1002. | 1003. | 1005. | 996. | 1002. |
| Reference | Moio, Piombino, et al., 2000 | Moio, Piombino, et al., 2000 | Moio, Piombino, et al., 2000 | Verdier-Metz., Coulon, et al., 1998 | Moio and Addeo, 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-1 | DB-5 | DB-5 |
| Column length (m) | 30. | 30. | 30. | 30. | 30. |
| Carrier gas | H2 | H2 | He | H2 | H2 |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.32 |
| Phase thickness (μm) | 1. | 1. | 5. | 1. | 1. |
| Tstart (C) | 40. | 40. | 35. | 40. | 40. |
| Tend (C) | 210. | 210. | 270. | 220. | 220. |
| Heat rate (K/min) | 3. | 3. | 10. | 3. | 3. |
| Initial hold (min) | 1. | ||||
| Final hold (min) | |||||
| I | 1003. | 1003. | 979. | 1002. | 1003. |
| Reference | Moio and Addeo, 1998 | Moio and Addeo, 1998 | Bartelt, 1997 | Moio L., Rillo L., et al., 1996 | Moio L., Rillo L., et al., 1996 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-5 | OV-101 | SE-30 | DB-1 | DB-5 |
| Column length (m) | 30. | 15. | 22. | 50. | 0.32 |
| Carrier gas | H2 | N2 | He | H2 | |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.30 | 0.32 | 1. |
| Phase thickness (μm) | 1. | 1.0 | 1.05 | ||
| Tstart (C) | 40. | 35. | 60. | 40. | 30. |
| Tend (C) | 220. | 250. | 250. | 260. | 180. |
| Heat rate (K/min) | 3. | 6. | 2. | 2. | 1.5 |
| Initial hold (min) | 3. | 5. | |||
| Final hold (min) | 40. | ||||
| I | 1003. | 980. | 980. | 1011. | 1000. |
| Reference | Moio L., Rillo L., et al., 1996 | Chisholm, Guiher, et al., 1994 | de Frutos, Sanz, et al., 1991 | Wu, Kuo, et al., 1991 | Guichard and Souty, 1988 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Packed |
|---|---|---|
| Active phase | SE-30 | SE-30 |
| Column length (m) | 25. | |
| Carrier gas | N2 | |
| Substrate | Celite | |
| Column diameter (mm) | 0.33 | |
| Phase thickness (μm) | ||
| Tstart (C) | 100. | 75. |
| Tend (C) | 320. | 228. |
| Heat rate (K/min) | 6. | |
| Initial hold (min) | ||
| Final hold (min) | ||
| I | 993. | 979. |
| Reference | Korhonen, 1985 | 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.
Baccouri, Ben Temime, et al., 2007
Baccouri, B.; Ben Temime, S.; Campeol, E.; Cioni, P.L.; Daoud, D.; Zarrouk, M.,
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Engel and Ratel, 2007
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Pino, Marbot, et al., 2002
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Pino, Marbot, et al., 2001
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Bartelt, 1997
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Odorous constituents of ovine milk in relationship to diet,
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Comparison of some French-American hybrid wines with white Riesling using gas chromatography-olfactometry,
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de Frutos, Sanz, et al., 1991
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Characterization of artisanal cheeses by GC and GC/MS analysis of their medium volatility (SDE) fraction,
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. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, References
- Symbols used in this document:
Tend Final temperature Tstart Initial temperature - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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