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, 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-Wax | Carbowax 20M | DB-Wax | DB-Wax | DB-Wax |
| Column length (m) | 30. | 25. | 30. | 30. | 30. |
| Carrier gas | He | Helium | He | N2 | N2 |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.32 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.40 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 30. | 60. | 40. | 40. | 40. |
| Tend (C) | 210. | 260. | 230. | 230. | 230. |
| Heat rate (K/min) | 5. | 5. | 4. | 6. | 4. |
| Initial hold (min) | 2. | 2. | 2. | ||
| Final hold (min) | 40. | 15. | 15. | 5. | |
| I | 1612. | 1617. | 1583. | 1611. | 1603. |
| Reference | Kumazawa, Itobe, et al., 2008 | Kafkas and Paydas, 2007 | Fan and Qian, 2006 | Fan and Qian, 2006, 2 | Fan and Qian, 2005 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | PEG-20M | PEG-20M | DB-Wax | TC-Wax | Supelcowax-10 |
| Column length (m) | 50. | 50. | 30. | 60. | 90. |
| Carrier gas | H2 | He | |||
| Substrate | |||||
| Column diameter (mm) | 0.20 | 0.20 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.20 | 0.20 | 0.5 | 0.25 | |
| Tstart (C) | 40. | 40. | 50. | 80. | 35. |
| Tend (C) | 180. | 180. | 200. | 240. | 220. |
| Heat rate (K/min) | 3. | 3. | 3. | 3. | 2. |
| Initial hold (min) | 5. | 5. | 10. | 5. | 20. |
| Final hold (min) | 30. | 30. | 10. | 30. | |
| I | 1608. | 1618. | 1614. | 1606. | 1619. |
| Reference | Narain, Almeida, et al., 2004 | Narain, Almeida, et al., 2004 | Alves and Franco, 2003 | Shuichi, Masazumi, et al., 1996 | 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) | 60. | 50. | 50. | 50. | 50. |
| Carrier gas | N2 | N2 | N2 | N2 | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.22 | 0.22 | 0.22 | 0.22 |
| Phase thickness (μm) | |||||
| Tstart (C) | 60. | 80. | 80. | 80. | 80. |
| Tend (C) | 180. | 200. | 200. | 200. | 200. |
| Heat rate (K/min) | 2. | 3. | 3. | 3. | 3. |
| Initial hold (min) | 4. | ||||
| Final hold (min) | |||||
| I | 1581. | 1600. | 1600. | 1600. | 1600. |
| Reference | Kawakami, Ganguly, et al., 1995 | Mihara, Tateba, et al., 1988 | Mihara, Tateba, et al., 1988 | Mihara, Tateba, et al., 1987 | Mihara, Tateba, et al., 1987 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary |
|---|---|
| Active phase | Carbowax 20M |
| Column length (m) | 50. |
| Carrier gas | |
| Substrate | |
| Column diameter (mm) | 0.32 |
| Phase thickness (μm) | |
| Tstart (C) | 70. |
| Tend (C) | 180. |
| Heat rate (K/min) | 2. |
| Initial hold (min) | |
| Final hold (min) | |
| I | 1598. |
| Reference | Engel and Tressl, 1983 |
| Comment | 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.
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]
Shuichi, Masazumi, et al., 1996
Shuichi, H.; Masazumi, N.; Hiromu, K.; Kiyoshi, F.,
Comparison of volatile compounds berween the crude drugs, Onji-tsutsu and Onji-niki,
Nippon nogei kagaku kaishi, 1996, 70, 2, 151-160. [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]
Kawakami, Ganguly, et al., 1995
Kawakami, M.; Ganguly, S.N.; Banerjee, J.; Kobayashi, A.,
Aroma composition of oolong tea and black tea by brewed extraction method and characterizing compounds of Darjeeling tea aroma,
J. Agric. Food Chem., 1995, 43, 1, 200-207, https://doi.org/10.1021/jf00049a037
. [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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