Butanoic acid, hexyl ester
- Formula: C10H20O2
- Molecular weight: 172.2646
- IUPAC Standard InChI: InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3
- IUPAC Standard InChIKey: XAPCMTMQBXLDBB-UHFFFAOYSA-N
- CAS Registry Number: 2639-63-6
- 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: Butyric acid, hexyl ester; n-Hexyl butanoate; n-Hexyl butyrate; n-Hexyl n-butyrate; Hexyl butanoate; Hexyl butyrate; 1-Hexyl butyrate; n-Hexyl n-butanoate; Esyl butanoate
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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 | CP-Wax CB | Innowax | HP-Innowax | Carbowax 20M | DB-Wax |
| Column length (m) | 30. | 30. | 30. | 25. | 30. |
| Carrier gas | Helium | Helium | Helium | Helium | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.40 | 0.25 |
| Tstart (C) | 50. | 40. | 50. | 60. | 40. |
| Tend (C) | 150. | 250. | 240. | 260. | 230. |
| Heat rate (K/min) | 2. | 8. | 10. | 5. | 4. |
| Initial hold (min) | 1. | 2. | 2. | ||
| Final hold (min) | 5. | 2.75 | 5. | 40. | 15. |
| I | 1413. | 1416. | 1417. | 1399. | 1388. |
| Reference | Alves, da Penha, et al., 2012 | Siristova, Prinosilova, et al., 2012 | Yasuda, Shigehisa, et al., 2008 | Kafkas and Paydas, 2007 | Fan and Qian, 2006 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | PEG-20M | DB-Wax | FFAP | DB-Wax |
| Column length (m) | 30. | 50. | 30. | 30. | 30. |
| Carrier gas | N2 | H2 | H2 | He | |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.20 | 0.25 | 0.32 | 0.2 |
| Phase thickness (μm) | 0.25 | 0.20 | 0.5 | 0.25 | |
| Tstart (C) | 40. | 40. | 50. | 40. | 50. |
| Tend (C) | 230. | 180. | 200. | 240. | 180. |
| Heat rate (K/min) | 4. | 3. | 3. | 3. | 3. |
| Initial hold (min) | 2. | 5. | 10. | 5. | 8. |
| Final hold (min) | 5. | 30. | 10. | ||
| I | 1388. | 1420. | 1425. | 1413. | 1427. |
| Reference | Fan and Qian, 2005 | Narain, Almeida, et al., 2004 | Alves and Franco, 2003 | Ducruet, Fournier, et al., 2001 | Franco and Shibamoto, 2000 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | Supelcowax-10 | DB-Wax | DB-Wax | DB-Wax | Supelcowax-10 |
| Column length (m) | 60. | 60. | 60. | 60. | 90. |
| Carrier gas | He | Nitrogen | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
| Tstart (C) | 60. | 40. | 60. | 60. | 35. |
| Tend (C) | 280. | 200. | 240. | 220. | 220. |
| Heat rate (K/min) | 4. | 2. | 4. | 3. | 2. |
| Initial hold (min) | 10. | 20. | |||
| Final hold (min) | 30. | ||||
| I | 1422. | 1422. | 1415. | 1418. | 1398. |
| Reference | Korány, Mednyánszky, et al., 2000 | Tamura, Boonbumrung, et al., 2000 | Ngassoum, Yonkeu, et al., 1999 | Werkhoff and Güntert, 1997 | Girard and Lau, 1995 |
| 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 | |
| Substrate | |||||
| Column diameter (mm) | 0.22 | 0.22 | 0.22 | 0.22 | 0.32 |
| Phase thickness (μm) | |||||
| Tstart (C) | 80. | 80. | 80. | 80. | 70. |
| Tend (C) | 200. | 200. | 200. | 200. | 180. |
| Heat rate (K/min) | 3. | 3. | 3. | 3. | 2. |
| Initial hold (min) | |||||
| Final hold (min) | |||||
| I | 1405. | 1406. | 1405. | 1406. | 1407. |
| Reference | Mihara, Tateba, et al., 1988 | Mihara, Tateba, et al., 1988 | Mihara, Tateba, et al., 1987 | Mihara, Tateba, et al., 1987 | Engel and Tressl, 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.
Alves, da Penha, et al., 2012
Alves, V.C.C.; da Penha, M.F.A.; Pinto, N. deO.F.; Garruti, D. dosS.,
Volatile compounds profile of Musa FHIA 02: an option to counter losses by Black Sigatoka,
Nat. Prod. J., 2012, 5, 55-60. [all data]
Siristova, Prinosilova, et al., 2012
Siristova, L.; Prinosilova, S.; Riddellova, K.; Hajslova, J.; Malzoch, K.,
Changes in quality parameters of vodka filtered through activated charcoal,
Czech J. Food Sci., 2012, 30, 5, 474-482. [all data]
Yasuda, Shigehisa, et al., 2008
Yasuda, T.; Shigehisa, S.; Yuasa, K.; Okutani-Akamatsu, Y.; Teramoto, N.; Watanabe, T.; Mochizuki, F.,
Sex attactant pheromone of the sorghum plant bug Stenotus rubrovittatus (Natsumura) (Heteroptera: Miridae),
Appl. Entomol. Zool., 2008, 43, 2, 219-226, https://doi.org/10.1303/aez.2008.219
. [all data]
Kafkas and Paydas, 2007
Kafkas, E.; Paydas, S.,
Evaluation and identification of volatile compounds of some promising strawberry genotypes using HS-SPME technique by GC-MS,
World J. Agric. Sci., 2007, 3, 2, 191-195. [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, 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]
Narain, Almeida, et al., 2004
Narain, N.; Almeida, J.N.; Galvão, M.S.; Madruga, M.S.; de Brito, E.S.,
Volatile compounds in passion fruit (Passiflora edulis forma Flavicarpa) and yellow mombin (Spondias mombin L.) fruits obtained by dynamic headspace technique,
Cienc. Tecnol. Aliment. Campinas, 2004, 24, 2, 212-216, https://doi.org/10.1590/S0101-20612004000200009
. [all data]
Alves and Franco, 2003
Alves, G.L.; Franco, M.R.B.,
Headspace gas chromatography-mass spectrometry of volatile compounds in murici (Byrsonima crassifolia L. Rich),
J. Chromatogr. A, 2003, 985, 1-2, 297-301, https://doi.org/10.1016/S0021-9673(02)01398-5
. [all data]
Ducruet, Fournier, et al., 2001
Ducruet, V.; Fournier, N.; Saillard, P.; Feigenbaum, A.; Guichard, E.,
Influence of packaging on the aroma stability of strawberry syrup during shelf life,
J. Agric. Food Chem., 2001, 49, 5, 2290-2297, https://doi.org/10.1021/jf0012796
. [all data]
Franco and Shibamoto, 2000
Franco, M.R.B.; Shibamoto, T.,
Volatile composition of some Brazilian fruits: umbu-caja (Spondias citherea), camu-camu (Myrciaria dubia), araca-boi (Eugenia stipitata), and cupuacu (Theobroma grandiflorum),
J. Agric. Food Chem., 2000, 48, 4, 1263-1265, https://doi.org/10.1021/jf9900074
. [all data]
Korány, Mednyánszky, et al., 2000
Korány, K.; Mednyánszky, Zs.; Amtmann, M.,
Preliminary results of a recognition method visualizing the aroma and fragrance features,
Acta Aliment., 2000, 29, 2, 187-198, https://doi.org/10.1556/AAlim.29.2000.2.9
. [all data]
Tamura, Boonbumrung, et al., 2000
Tamura, H.; Boonbumrung, S.; Yoshizawa, T.; Varanyanond, W.,
Volatile components of the essential oil in the pulp of four yellow mangoes (Mangifera indica L.) in Thailand,
Food Sci. Technol. Res., 2000, 6, 1, 68-73, https://doi.org/10.3136/fstr.6.68
. [all data]
Ngassoum, Yonkeu, et al., 1999
Ngassoum, M.B.; Yonkeu, S.; Jirovetz, L.; Buchbauer, G.; Schmaus, G.; Hammerschmidt, F.-J.H.,
Chemical composition of essential oils of Lantana camara leaves and flowers from Cameroon and Madagascar,
Flavour Fragr. J., 1999, 14, 4, 245-250, https://doi.org/10.1002/(SICI)1099-1026(199907/08)14:4<245::AID-FFJ819>3.0.CO;2-X
. [all data]
Werkhoff and Güntert, 1997
Werkhoff, P.; Güntert, M.,
Identification of some ester compounds in bourbon vanilla beans,
Lebensm. Wiss. Technol., 1997, 30, 4, 429-431, https://doi.org/10.1006/fstl.1996.0194
. [all data]
Girard and Lau, 1995
Girard, B.; Lau, O.L.,
Effect of maturity and storage on quality and volatile production of 'Jonagold' apples,
Food Res. Int., 1995, 28, 5, 465-471, https://doi.org/10.1016/0963-9969(96)81393-7
. [all data]
Mihara, Tateba, et al., 1988
Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K.,
The volatile components of Chinese quince (Pseudocydonia sinensis Schneid)
in Flavors and Fragrances: A World Perspective. Proceedings of the 10th International Congress of Essential Oils, Fragrances and Flavors, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s)., Elsevier, New York, 1988, 537-550. [all data]
Mihara, Tateba, et al., 1987
Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K.,
Volatile components of Chinese quince (Pseudocydonia sinensis Schneid),
J. Agric. Food Chem., 1987, 35, 4, 532-537, https://doi.org/10.1021/jf00076a023
. [all data]
Engel and Tressl, 1983
Engel, K.-H.; Tressl, R.,
Formation of aroma components from nonvolatile precursors in passion fruit,
J. Agric. Food Chem., 1983, 31, 5, 998-1002, https://doi.org/10.1021/jf00119a019
. [all data]
Notes
Go To: Top, Normal alkane RI, 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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