Hexanoic acid, hexyl ester
- Formula: C12H24O2
- Molecular weight: 200.3178
- IUPAC Standard InChI: InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3
- IUPAC Standard InChIKey: NCDCLPBOMHPFCV-UHFFFAOYSA-N
- CAS Registry Number: 6378-65-0
- Chemical structure:
This structure is also available as a 2d Mol file - Isotopologues:
- Other names: n-Hexyl hexanoate; Hexyl caproate; Hexyl hexanoate; Hexyl hexoate; n-Hexyl caproate; n-Hexyl n-hexanoate; Hexyl n-hexanoate; Esyl esanoate
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Normal alkane 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 | OV-101 | HP-5 MS | HP-5 MS | HP-5 MS |
| Column length (m) | 30. | 25. | 30. | 30. | 30. |
| Carrier gas | Helium | Nitrogen | Helium | Helium | Helium |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.20 | 0.32 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 60. | 40. | 50. | 40. | 50. |
| Tend (C) | 240. | 220. | 240. | 250. | 230. |
| Heat rate (K/min) | 3. | 6. | 4. | 4. | 4. |
| Initial hold (min) | 2. | 2. | 4. | ||
| Final hold (min) | 10. | 5. | 10. | ||
| I | 1386. | 1378. | 1393. | 1384. | 1384. |
| Reference | Fraternale, Ricci, et al., 2011 | Zenkevich, Eliseenkov, et al., 2011 | Pino, Marquez, et al., 2010 | Raffo, Kelderer, et al., 2009 | Forero, Quijano, et al., 2008 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-1 | HP-5 MS | HP-101 | DB-5 | DB-5 |
| Column length (m) | 30. | 30. | 25. | 30. | 30. |
| Carrier gas | He | Helium | He | He | N2 |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.2 | 0.32 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.2 | 1. | 1. |
| Tstart (C) | 30. | 60. | 70. | 40. | 40. |
| Tend (C) | 210. | 250. | 200. | 250. | 230. |
| Heat rate (K/min) | 5. | 2. | 3. | 4. | 6. |
| Initial hold (min) | 8. | 2. | 2. | 2. | |
| Final hold (min) | 15. | 15. | 15. | ||
| I | 1371. | 1383. | 1353. | 1385. | 1385. |
| Reference | Kumazawa, Itobe, et al., 2008 | Sahraoui, Vian, et al., 2008 | Jerkovic, Mastelic, et al., 2007 | Fan and Qian, 2006 | Fan and Qian, 2006, 2 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | HP-5 | DB-5 | Methyl Silicone | CP Sil 8 CB | DB-5MS |
| Column length (m) | 30. | 30. | 12.5 | 30. | 30. |
| Carrier gas | H2 | N2 | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
| Tstart (C) | 50. | 40. | 50. | 60. | 60. |
| Tend (C) | 280. | 250. | 270. | 290. | 240. |
| Heat rate (K/min) | 4. | 4. | 4. | 3. | 3. |
| Initial hold (min) | 2. | 2. | 5. | ||
| Final hold (min) | 10. | 5. | |||
| I | 1383. | 1385. | 1371. | 1377. | 1384. |
| Reference | Pino, Sauri-Duch, et al., 2006 | Fan and Qian, 2005 | Ricci, Fraternale, et al., 2005 | Suárez, Vásquez, et al., 2005 | Maia, Taveira, et al., 2003 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-5 | DB-5MS | DB-1 | DB-1 | DB-1 |
| Column length (m) | 30. | 30. | 30. | 30. | 30. |
| Carrier gas | He | He | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 60. | 60. | 50. | 50. | 50. |
| Tend (C) | 240. | 240. | 240. | 240. | 240. |
| Heat rate (K/min) | 3. | 3. | 3. | 3. | 5. |
| Initial hold (min) | 5. | 5. | 3. | ||
| Final hold (min) | |||||
| I | 1385. | 1387. | 1367. | 1373. | 1366. |
| Reference | Zoghbi, Andrade, et al., 2002 | Zoghbi, Andrade, et al., 1999 | Shiota, 1993 | Shiota, 1993 | Shiota, 1993 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-1 | OV-101 | Ultra-1 | OV-101 | OV-101 |
| Column length (m) | 30. | 52. | 25. | 50. | 50. |
| Carrier gas | He | Helium | He | N2 | Helium |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.26 | 0.32 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | |||
| Tstart (C) | 50. | 40. | 80. | 80. | 40. |
| Tend (C) | 240. | 200. | 260. | 200. | 200. |
| Heat rate (K/min) | 5. | 3. | 3. | 2. | 2. |
| Initial hold (min) | 3. | 0. | 0. | ||
| Final hold (min) | 0. | 0. | |||
| I | 1373. | 1374. | 1368. | 1371. | 1370. |
| Reference | Shiota, 1993 | Tkachenko and Zenkevich, 1993 | Okumura, 1991 | Sugisawa, Yamamoto, et al., 1989 | Tkachenko and Zenkevich, 1987 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary |
|---|---|---|---|
| Active phase | OV-101 | OV-1 | SE-30 |
| Column length (m) | 50. | 60. | |
| Carrier gas | Helium | Helium | Helium |
| Substrate | |||
| Column diameter (mm) | 0.25 | 0.50 | |
| Phase thickness (μm) | 1.2 | ||
| Tstart (C) | 40. | 40. | 70. |
| Tend (C) | 200. | 220. | 170. |
| Heat rate (K/min) | 5. | 2. | 2. |
| Initial hold (min) | 0. | ||
| Final hold (min) | 0. | ||
| I | 1380. | 1370. | 1379. |
| Reference | Tkachenko and Zenkevich, 1987 | Wahab, Aboutabl, et al., 1987 | Alves and Jennings, 1979 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane 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.
Fraternale, Ricci, et al., 2011
Fraternale, D.; Ricci, D.; Flamini, G.; Giomaro, G.,
Volatile profile of red apple from Marche region (Italy),
Rec. Nat. Prod., 2011, 5, 3, 202-207. [all data]
Zenkevich, Eliseenkov, et al., 2011
Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N.; Ukolov, A.I.,
Identification of the products of nonregioselective organic reactions by chromatography - mass spectrometry: chloro derivatives of dialkyl ethers,
Rus. J. Anal. Chem., 2011, 66, 14, 1445-1454, https://doi.org/10.1134/S1061934811140218
. [all data]
Pino, Marquez, et al., 2010
Pino, J.A.; Marquez, E.; Quijano, C.E.; Castro, D.,
Volatile compounds in noni (Morinda citrifolia L.) at two ripening stages,
Ciencia e Technologia de Alimentos, 2010, 30, 1, 183-187, https://doi.org/10.1590/S0101-20612010000100028
. [all data]
Raffo, Kelderer, et al., 2009
Raffo, A.; Kelderer, M.; Paoletti, F.; Zanella, A.,
Impact of innovative controlled atmosphere storage technologies and postharvest treatment on volatile compound production in Cv. Pinova apples,
J. Agric. Food Chem., 2009, 57, 3, 915-923, https://doi.org/10.1021/jf802054y
. [all data]
Forero, Quijano, et al., 2008
Forero, M.D.; Quijano, C.E.; Pino, J.A.,
Volatile compounds of Chile pepper (Capsicum annuum L. var. glabriusculum) at two ripening stages,
Flavour Fragr. J., 2008, 24, 1, 25-30, https://doi.org/10.1002/ffj.1913
. [all data]
Kumazawa, Itobe, et al., 2008
Kumazawa, K.; Itobe, T.; Nishimura, O.; Hamaguchi, T.,
A new approach to estimate the in-mouth release characteristics of odorants in chewing gum,
Food Science and Technology Research, 2008, 14, 3, 269-276, https://doi.org/10.3136/fstr.14.269
. [all data]
Sahraoui, Vian, et al., 2008
Sahraoui, N.; Vian, M.A.; Bornard, I.; Boutekedjiret, C.; Chemat, F.,
Improved microwave steam distillation apparatus for isolation of essential oils. Comparison with conventional steam distillation,
J. Chromatogr. A., 2008, 1210, 2, 229-233, https://doi.org/10.1016/j.chroma.2008.09.078
. [all data]
Jerkovic, Mastelic, et al., 2007
Jerkovic, I.; Mastelic, J.; Marijanovic, Z.,
Bound volatile compounds and essential oil from the fruit of Maclura pomifera (Raf.) Schneid. (osage orange),
Flavour Fragr. J., 2007, 22, 1, 84-88, https://doi.org/10.1002/ffj.1763
. [all data]
Fan and Qian, 2006
Fan, W.; Qian, M.C.,
Characterization of Aroma Compounds of Chinese Wuliangye and Jiannanchun Liquors by Aroma Extract Dilution Analysis,
J. Agric. Food Chem., 2006, 54, 7, 2695-2704, https://doi.org/10.1021/jf052635t
. [all data]
Fan and Qian, 2006, 2
Fan, W.; Qian, M.C.,
Identification of aroma compounds in Chinese 'Yanghe Daqu' liquor by normal phase chromatography fractionation followed by gas chromatography/olfactometry,
Flavour Fragr. J., 2006, 21, 2, 333-342, https://doi.org/10.1002/ffj.1621
. [all data]
Pino, Sauri-Duch, et al., 2006
Pino, J.; Sauri-Duch, E.; Marbot, R.,
Changes in volatile compounds of Habanero chile pepper (Capsicum chinense Jack. cv. Habanero) at two ripening stages,
Food Chem., 2006, 94, 3, 394-398, https://doi.org/10.1016/j.foodchem.2004.11.040
. [all data]
Fan and Qian, 2005
Fan, W.; Qian, M.C.,
Headspace Solid Phase Microextraction and Gas Chromatography-Olfactometry Dilution Analysis of Young and Aged Chinese Yanghe Daqu Liquors,
J. Agric. Food Chem., 2005, 53, 20, 7931-7938, https://doi.org/10.1021/jf051011k
. [all data]
Ricci, Fraternale, et al., 2005
Ricci, D.; Fraternale, D.; Giamperi, L.; Bucchini, A.; Epifano, F.; Burini, G.; Curini, M.,
Chemical composition, antimicrobial and antioxidant activity of the essential oil of Teucrium marum (Lamiaceae),
J. Ethnopharmacol., 2005, 98, 1-2, 195-200, https://doi.org/10.1016/j.jep.2005.01.022
. [all data]
Suárez, Vásquez, et al., 2005
Suárez, A.I.; Vásquez, L.J.; Manzano, M.A.; Compagnone, R.S.,
Essential oil composition of Croton cuneatus and Croton malambo growing in Venezuela,
Flavour Fragr. J., 2005, 20, 6, 611-614, https://doi.org/10.1002/ffj.1498
. [all data]
Maia, Taveira, et al., 2003
Maia, J.G.S.; Taveira, F.S.N.; Andrade, E.H.A.; da Silva, M.H.L.; Zoghbi, M.G.B.,
Essential oils of Lippia grandis Schau.,
Flavour Fragr. J., 2003, 18, 5, 417-420, https://doi.org/10.1002/ffj.1241
. [all data]
Zoghbi, Andrade, et al., 2002
Zoghbi, M.G.B.; Andrade, E.H.A.; da Silva, M.H.; Maia, J.G.S.; Luz, A.I.R.; da Silva, J.D.,
Chemical variation in the essential oils of Hyptis crenata Pohl ex Benth.,
Flavour Fragr. J., 2002, 17, 1, 5-8, https://doi.org/10.1002/ffj.1031
. [all data]
Zoghbi, Andrade, et al., 1999
Zoghbi, M.G.B.; Andrade, E.H.A.; Maia, J.G.S.,
Volatile constituents from leaves and flowers of Alpinia speciosa K. Schum. and A. purpurata (Viell.) Schum.,
Flavour Fragr. J., 1999, 14, 6, 411-414, https://doi.org/10.1002/(SICI)1099-1026(199911/12)14:6<411::AID-FFJ854>3.0.CO;2-U
. [all data]
Shiota, 1993
Shiota, H.,
New esteric components in the volatiles of banana fruit (Musa sapientum L.),
J. Agric. Food Chem., 1993, 41, 11, 2056-2062, https://doi.org/10.1021/jf00035a046
. [all data]
Tkachenko and Zenkevich, 1993
Tkachenko, K.G.; Zenkevich, I.G.,
The Essential Oil of the Flowers of Heracleum antasiaticum Manden, Grown in Russia,
J. Essent. Oil Res., 1993, 5, 2, 227-228. [all data]
Okumura, 1991
Okumura, T.,
retention indices of environmental chemicals on methyl silicone capillary column,
Journal of Environmental Chemistry (Japan), 1991, 1, 2, 333-358, https://doi.org/10.5985/jec.1.333
. [all data]
Sugisawa, Yamamoto, et al., 1989
Sugisawa, H.; Yamamoto, M.; Tamura, H.; Takagi, N.,
The comparison of volatile components in peel oil from four species of navel orange,
Nippon Shokuhin Kogio Gakkaishi, 1989, 36, 6, 455-462, https://doi.org/10.3136/nskkk1962.36.6_455
. [all data]
Tkachenko and Zenkevich, 1987
Tkachenko, K.G.; Zenkevich, I.G.,
Composition of Essential Oils from Fruits of Some Species Heracleum L.,
Rastitel'nye Resursy (Rus.), 1987, 1, 87-91. [all data]
Wahab, Aboutabl, et al., 1987
Wahab, S.M.A.; Aboutabl, E.A.; El-Zalabani, S.M.; DePooter, H.L.; Al-Fallaha, B.,
The essential oil of olibanum,
Planta Medica, 1987, 53, 04, 382-384, https://doi.org/10.1055/s-2006-962745
. [all data]
Alves and Jennings, 1979
Alves, S.; Jennings, W.G.,
Volatile composition of certain Amazonian fruits,
Food Chem., 1979, 4, 2, 149-159, https://doi.org/10.1016/0308-8146(79)90039-6
. [all data]
Notes
Go To: Top, Normal alkane 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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