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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Normal alkane RI, 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 | Innowax | VF-Wax MS | DB-FFAP | DB-Wax | CP-Wax |
| Column length (m) | 30. | 60. | 30. | 30. | 60. |
| Carrier gas | Helium | Helium | Helium | Helium | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.32 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 40. | 60. | 0. | 50. | |
| Tend (C) | 250. | 220. | 200. | 240. | 230. |
| Heat rate (K/min) | 8. | 3. | 6. | 6. | 6. |
| Initial hold (min) | 1. | 5. | 2. | 2. | |
| Final hold (min) | 2.75 | 25. | 5. | 15. | |
| I | 1238. | 1234. | 1226. | 1223. | 1205. |
| Reference | Siristova, Prinosilova, et al., 2012 | Duarte, Dias, et al., 2010 | Laselan, Buettner, et al., 2009 | Mallia, Escher, et al., 2009 | Mo, Fan, et al., 2009 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | DB-Wax | DB-Wax | CP-Wax 57 CB | DB-Wax |
| Column length (m) | 30. | 60. | 60. | 50. | 30. |
| Carrier gas | Helium | Helium | Helium | Hydrogen | Helium |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.20 | 0.25 |
| Tstart (C) | 40. | 30. | 30. | 35. | 40. |
| Tend (C) | 230. | 200. | 200. | 150. | 180. |
| Heat rate (K/min) | 3. | 2. | 2. | 4. | 3.5 |
| Initial hold (min) | 2. | 4. | 4. | 5. | 10. |
| Final hold (min) | 5. | 30. | 30. | 17.5 | 30. |
| I | 1232. | 1231. | 1232. | 1208. | 1251. |
| Reference | Zhao, Xu, et al., 2009 | Beck, Higbee, et al., 2008 | Beck, Higbee, et al., 2008 | Callejon, Morales, et al., 2008 | Caldeira, de Sousa, et al., 2008 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | Innowax | Supelcowax-10 | DB-Wax | Carbowax 20M | DB-Wax |
| Column length (m) | 30. | 10. | 30. | 25. | 30. |
| Carrier gas | He | He | Helium | He | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.1 | 0.32 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.1 | 0.5 | 0.40 | 0.25 |
| Tstart (C) | 40. | 40. | 40. | 60. | 40. |
| Tend (C) | 200. | 240. | 240. | 260. | 230. |
| Heat rate (K/min) | 10. | 50. | 5. | 5. | 4. |
| Initial hold (min) | 5. | 1.5 | 2. | ||
| Final hold (min) | 15. | 2. | 40. | 5. | |
| I | 1236. | 1221. | 1243. | 1244. | 1235. |
| Reference | Kaypak and Avsar, 2008 | Chin, Nazimah, et al., 2007 | Dury-Brun, Fournier, et al., 2007 | Kafkas and Paydas, 2007 | Xu, Fan, et al., 2007 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | DB-Wax | DB-Wax | DB-Wax | HP-Innowax |
| Column length (m) | 30. | 30. | 30. | 15. | 30. |
| Carrier gas | Helium | He | N2 | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.32 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.5 |
| Tstart (C) | 40. | 40. | 40. | 40. | 40. |
| Tend (C) | 250. | 230. | 230. | 230. | 200. |
| Heat rate (K/min) | 3. | 4. | 6. | 6. | 2. |
| Initial hold (min) | 2. | 2. | 3. | ||
| Final hold (min) | 20. | 15. | 15. | 20. | 15. |
| I | 1223. | 1235. | 1231. | 1235. | 1217. |
| Reference | Berlinet, Brat, et al., 2006 | Fan and Qian, 2006 | Fan and Qian, 2006, 2 | Kishimoto, Wanikawa, et al., 2006 | Komes, Ulrich, et al., 2006 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax Etr | DB-Wax | Stabilwax DA | DB-Wax | DB-Wax |
| Column length (m) | 30. | 30. | 60. | 60. | 30. |
| Carrier gas | He | N2 | Nitrogen | H2 | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.32 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.5 | 0.50 | 0.5 |
| Tstart (C) | 40. | 40. | 40. | 35. | 40. |
| Tend (C) | 220. | 230. | 180. | 235. | 200. |
| Heat rate (K/min) | 2. | 4. | 5. | 2. | 4. |
| Initial hold (min) | 1. | 2. | 5. | 4. | 5. |
| Final hold (min) | 10. | 5. | 30. | ||
| I | 1254. | 1234. | 1222. | 1251. | 1270. |
| Reference | Perestrelo, Fernandes, et al., 2006 | Fan and Qian, 2005 | Nogueira, Lubachevsky, et al., 2005 | Qian and Wang, 2005 | Culleré, Escudero, et al., 2004 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | DB-Wax | PEG-20M | DB-Wax | DB-Wax |
| Column length (m) | 60. | 60. | 50. | 30. | 30. |
| Carrier gas | He | He | H2 | He | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.20 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.20 | 0.5 | 0.25 | |
| Tstart (C) | 60. | 40. | 40. | 50. | 40. |
| Tend (C) | 220. | 220. | 180. | 200. | 185. |
| Heat rate (K/min) | 2. | 3. | 3. | 3. | 4. |
| Initial hold (min) | 4. | 5. | 5. | 10. | 4. |
| Final hold (min) | 30. | 10. | 20. | ||
| I | 1233. | 1248. | 1233. | 1229. | 1229. |
| Reference | Jiang and Kubota, 2004 | López, Ezpeleta, et al., 2004 | Narain, Almeida, et al., 2004 | Alves and Franco, 2003 | Lee and Noble, 2003 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | DB-FFAP | DB-Wax | DB-Wax | HP-FFAP |
| Column length (m) | 30. | 30. | 30. | 60. | 25. |
| Carrier gas | H2 | He | H2 | He | |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.25 | 0.32 |
| Phase thickness (μm) | 0.5 | 0.25 | 0.5 | 0.25 | 0.52 |
| Tstart (C) | 40. | 40. | 40. | 40. | 60. |
| Tend (C) | 200. | 230. | 200. | 220. | 240. |
| Heat rate (K/min) | 4. | 6. | 4. | 3. | 5. |
| Initial hold (min) | 5. | 2. | 5. | 10. | 1. |
| Final hold (min) | 10. | 10. | 5. | ||
| I | 1258. | 1225. | 1259. | 1233. | 1224. |
| Reference | López, Ortín, et al., 2003 | Czerny and Schieberle, 2002 | Ferreira, Ortín, et al., 2002 | Hayata, Sakamoto, et al., 2002 | Qian and Reineccius, 2002 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | HP-FFAP | DB-Wax | FFAP | DB-Wax | DB-FFAP |
| Column length (m) | 25. | 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) | 0.52 | 0.5 | 0.25 | 0.5 | 0.25 |
| Tstart (C) | 60. | 40. | 40. | 40. | 40. |
| Tend (C) | 240. | 200. | 240. | 200. | 195. |
| Heat rate (K/min) | 5. | 4. | 3. | 4. | 5. |
| Initial hold (min) | 1. | 5. | 5. | 5. | 5. |
| Final hold (min) | 5. | 60. | 60. | 40. | |
| I | 1224. | 1244. | 1232. | 1244. | 1221. |
| Reference | Qian and Reineccius, 2002 | Aznar, López, et al., 2001 | Ducruet, Fournier, et al., 2001 | Ferreira, Aznar, et al., 2001 | Suriyaphan, Drake, et al., 2001 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | DB-Wax | DB-Wax | Supelcowax-10 | DB-Wax |
| Column length (m) | 60. | 30. | 30. | 60. | 30. |
| Carrier gas | He | He | He | He | H2 |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.2 | 0.2 | 0.25 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.5 | ||
| Tstart (C) | 40. | 50. | 50. | 60. | 60. |
| Tend (C) | 200. | 180. | 180. | 280. | 245. |
| Heat rate (K/min) | 2. | 3. | 3. | 4. | 3. |
| Initial hold (min) | 8. | 8. | 3. | ||
| Final hold (min) | 20. | ||||
| I | 1220. | 1252. | 1259. | 1222. | 1227. |
| Reference | Wei, Mura, et al., 2001 | Franco and Shibamoto, 2000 | Franco and Shibamoto, 2000 | Korány, Mednyánszky, et al., 2000 | Kotseridis and Baumes, 2000 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | CP-Wax 52CB | DB-Wax | Carbowax 20M | Supelcowax-10 |
| Column length (m) | 60. | 50. | 30. | 60. | 60. |
| Carrier gas | Helium | H2 | He | H2 | |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.53 | 0.32 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.22 | 0.5 | 0.5 | |
| Tstart (C) | 50. | 60. | 60. | 40. | 35. |
| Tend (C) | 230. | 190. | 210. | 190. | 250. |
| Heat rate (K/min) | 5. | 2. | 4. | 2. | 5. |
| Initial hold (min) | 2. | 4. | 5. | 5. | |
| Final hold (min) | 21. | 20. | |||
| I | 1236. | 1223. | 1253. | 1238. | 1239. |
| Reference | Paniandy, Chane-Ming, et al., 2000 | Hwan and Chou, 1999 | Iwatsuki, Mizota, et al., 1999 | Lopez, Ferreira, et al., 1999 | Campeanu, Burcea, et al., 1998 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | Carbowax 20M | Carbowax 20M | Carbowax 20M | HP-Innowax | DB-Wax |
| Column length (m) | 60. | 60. | 60. | 60. | 60. |
| Carrier gas | He | He | He | H2 | He |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.25 |
| Phase thickness (μm) | 0.5 | 0.5 | 0.5 | 0.5 | |
| Tstart (C) | 40. | 40. | 40. | 50. | 50. |
| Tend (C) | 190. | 190. | 190. | 180. | 200. |
| Heat rate (K/min) | 2. | 2. | 2. | 1.5 | 3. |
| Initial hold (min) | 5. | 5. | 5. | ||
| Final hold (min) | 40. | ||||
| I | 1238. | 1238. | 1238. | 1183. | 1248. |
| Reference | Ferreira, Ardanuy, et al., 1998 | Ferreira, Ardanuy, et al., 1998 | Ferreira, Lopez, et al., 1998 | Ulrich, Hoberg, et al., 1997 | Wada and Shibamoto, 1997 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | DB-Wax | TC-Wax | DB-Wax | CP-Wax 52CB |
| Column length (m) | 30. | 30. | 60. | 30. | 50. |
| Carrier gas | He | He | H2 | ||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.22 | |
| Tstart (C) | 20. | 50. | 80. | 20. | 50. |
| Tend (C) | 200. | 200. | 240. | 230. | 200. |
| Heat rate (K/min) | 4. | 4. | 3. | 5. | 2. |
| Initial hold (min) | 4. | 4. | 5. | 1. | 5. |
| Final hold (min) | 10. | 10. | |||
| I | 1209. | 1199. | 1231. | 1218. | 1231.3 |
| Reference | Morales, Albarracín, et al., 1996 | Morales, Albarracín, et al., 1996 | Shuichi, Masazumi, et al., 1996 | Christensen and Reineccius, 1995 | Chyau, Chen, et al., 1992 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | Carbowax 20M | SP-1000 | DB-Wax | DB-Wax | DB-Wax |
| Column length (m) | 80. | 25. | 60. | 60. | 60. |
| Carrier gas | N2 | He | He | ||
| Substrate | |||||
| Column diameter (mm) | 0.2 | 0.2 | 0.32 | 0.32 | 0.32 |
| Phase thickness (μm) | 0.43 | 0.25 | 0.25 | ||
| Tstart (C) | 70. | 60. | 50. | 30. | 30. |
| Tend (C) | 170. | 190. | 250. | 180. | 180. |
| Heat rate (K/min) | 2. | 4. | 4. | 2. | 2. |
| Initial hold (min) | 0.1 | 4. | 4. | ||
| Final hold (min) | 30. | 5. | |||
| I | 1223. | 1236. | 1228. | 1228. | 1228. |
| Reference | Anker, Jurs, et al., 1990 | De Llano D.G., Ramos M., et al., 1990 | Binder and Flath, 1989 | Takeoka and Butter, 1989 | Takeoka and Butter, 1989 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | Carbowax 20M | Carbowax 20M | Carbowax 20M | Carbowax 20M | Carbowax 20M |
| Column length (m) | 50. | 50. | 50. | 50. | 50. |
| Carrier gas | N2 | N2 | N2 | N2 | N2 |
| Substrate | |||||
| Column diameter (mm) | 0.22 | 0.22 | 0.22 | 0.22 | 0.22 |
| Phase thickness (μm) | |||||
| Tstart (C) | 80. | 80. | 80. | 80. | 80. |
| Tend (C) | 200. | 200. | 200. | 200. | 200. |
| Heat rate (K/min) | 3. | 3. | 3. | 3. | 3. |
| Initial hold (min) | |||||
| Final hold (min) | |||||
| I | 1223. | 1227. | 1223. | 1227. | 1223. |
| Reference | Mihara, Tateba, et al., 1988 | Mihara, Tateba, et al., 1988 | Mihara, Tateba, et al., 1988 | Mihara, Tateba, et al., 1988 | Mihara, Tateba, et al., 1987 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Packed |
|---|---|---|---|---|---|
| Active phase | Carbowax 20M | Carbowax 20M | Carbowax 20M | Carbowax 20M | Carbowax |
| Column length (m) | 50. | 50. | 50. | 50. | 3. |
| Carrier gas | N2 | N2 | N2 | He | |
| Substrate | Chromosorb G AW DMCS | ||||
| Column diameter (mm) | 0.22 | 0.22 | 0.22 | 0.32 | |
| Phase thickness (μm) | |||||
| Tstart (C) | 80. | 80. | 80. | 70. | 60. |
| Tend (C) | 200. | 200. | 200. | 180. | 180. |
| Heat rate (K/min) | 3. | 3. | 3. | 2. | 4. |
| Initial hold (min) | |||||
| Final hold (min) | |||||
| I | 1227. | 1223. | 1227. | 1227. | 1245. |
| Reference | Mihara, Tateba, et al., 1987 | Mihara, Tateba, et al., 1987 | Mihara, Tateba, et al., 1987 | Engel and Tressl, 1983 | Schieberle and Grosch, 1983 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, 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.
Siristova, Prinosilova, et al., 2012
Siristova, L.; Prinosilova, S.; Riddellova, K.; Hajslova, J.; Malzoch, K.,
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Laselan, P.; Buettner, A.; Christlbauer, M.,
Investigation of the retronasal perseption of palm wine (Elaeis guineensis) aroma by application of sensory analysis and exhaled odorant measurement (EXOM),
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Mallia, Escher, et al., 2009
Mallia, S.; Escher, F.; Dubois, S.; Schieberle, P.; Schlichtherle-Cerny, H.,
Characterization and quantification of odor-active compounds in unsaturated fatty acid/conjugated linoleic acid (UFA/CLA)-enriched butter and in conventional butter during storage and induced oxidation,
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Changes in volatile compounds of Chinese rice wine wheat qu during fermentation and storage,
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Profile of volatile compounds in 11 brandies by headspace solid-phase microextraction followed by gas chromatography-mass spectrometry,
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A sensory and chemical approach to the aroma of wooden aged Lourinha wine brandy,
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Kaypak and Avsar, 2008
Kaypak, D.; Avsar, Y.K.,
Volatile and odor-active compounds of tuzlu yoghurt,
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Chin, Nazimah, et al., 2007
Chin, S.T.; Nazimah, S.A.H.; Quek, S.Y.; Che Man, Y.B.; Rahman, R.A.; Hashim, D.M.,
Analysis of volatile compounds from Malaysian durians (Durio zibethinus) using headspace SPME coupled to fast GC-MS,
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Kafkas, E.; Paydas, S.,
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Characterization of Aroma Compounds in Apple Cider Using Solvent-Assisted Flavor Evaporation and Headspace Solid-Phase Microextraction,
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Fan and Qian, 2006, 2
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Notes
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