Hexanoic acid, butyl ester
- Formula: C10H20O2
- Molecular weight: 172.2646
- IUPAC Standard InChI: InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3
- IUPAC Standard InChIKey: RPRPDTXKGSIXMD-UHFFFAOYSA-N
- CAS Registry Number: 626-82-4
- 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: Butyl caproate; Butyl hexanoate; n-Butyl caproate; n-Caproic acid n-butyl ester; n-Butyl hexanoate; Butyl ester of hexanoic acid; n-Butyl n-hexanoate
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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 | DB-Wax | Carbowax 20M | DB-Wax |
| Column length (m) | 30. | 30. | 30. | 25. | 30. |
| Carrier gas | Helium | Helium | He | 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. | 30. | 60. | 40. |
| Tend (C) | 150. | 250. | 210. | 260. | 230. |
| Heat rate (K/min) | 2. | 8. | 5. | 5. | 4. |
| Initial hold (min) | 1. | 2. | |||
| Final hold (min) | 5. | 2.75 | 40. | 15. | |
| I | 1410. | 1414. | 1416. | 1427. | 1384. |
| Reference | Alves, da Penha, et al., 2012 | Siristova, Prinosilova, et al., 2012 | Kumazawa, Itobe, 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 | DB-Wax | PEG-20M | DB-Wax | DB-Wax |
| Column length (m) | 30. | 30. | 50. | 30. | 30. |
| Carrier gas | N2 | N2 | H2 | He | |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.20 | 0.25 | 0.2 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.20 | 0.5 | |
| Tstart (C) | 40. | 40. | 40. | 50. | 50. |
| Tend (C) | 230. | 230. | 180. | 200. | 180. |
| Heat rate (K/min) | 6. | 4. | 3. | 3. | 3. |
| Initial hold (min) | 2. | 2. | 5. | 10. | 8. |
| Final hold (min) | 15. | 5. | 30. | 10. | |
| I | 1409. | 1385. | 1404. | 1399. | 1428. |
| Reference | Fan and Qian, 2006, 2 | Fan and Qian, 2005 | Narain, Almeida, et al., 2004 | Alves and Franco, 2003 | Franco and Shibamoto, 2000 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary |
|---|---|---|---|
| Active phase | DB-Wax | Supelcowax-10 | Supelcowax-10 |
| Column length (m) | 60. | 90. | 60. |
| Carrier gas | He | He | He |
| Substrate | |||
| Column diameter (mm) | 0.32 | 0.25 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 60. | 35. | 50. |
| Tend (C) | 220. | 220. | 230. |
| Heat rate (K/min) | 3. | 2. | 2. |
| Initial hold (min) | 20. | 15. | |
| Final hold (min) | 30. | ||
| I | 1414. | 1402. | 1413. |
| Reference | Werkhoff and Güntert, 1997 | Girard and Lau, 1995 | Ha and Lindsay, 1989 |
| Comment | 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]
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]
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, 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]
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]
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]
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]
Ha and Lindsay, 1989
Ha, J.K.; Lindsay, R.C.,
Mass spectra of butyl esters of volatile branched-chain and other fatty acids occurring in milkfat and meat lipids,
J. Food Comp. Anal., 1989, 2, 2, 118-131, https://doi.org/10.1016/0889-1575(89)90072-0
. [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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