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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Van Den Dool and Kratz 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 | HP-5 | HP-5 | HP-5MS | HP-5 | CP Sil 5 CB |
| Column length (m) | 30. | 30. | 30. | 30. | 50. |
| Carrier gas | He | He | He | He | H2 |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.15 | |
| Tstart (C) | 50. | 60. | 60. | 50. | 40. |
| Tend (C) | 250. | 260. | 250. | 310. | 300. |
| Heat rate (K/min) | 4. | 3. | 4. | 4. | 4. |
| Initial hold (min) | 4. | 2. | 3. | ||
| Final hold (min) | 10. | 20. | |||
| I | 1385. | 1386. | 1385. | 1386. | 1386. |
| Reference | Quijano, Salamanca, et al., 2007 | Javidnia, Miri, et al., 2005 | Pino, Mesa, et al., 2005 | Singer, Flach, et al., 2004 | Heinrich, Pfeifhofer, et al., 2002 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | CP Sil 5 CB | CP Sil 5 CB | CP Sil 5 CB | DB-1 | HP-5 |
| Column length (m) | 50. | 50. | 50. | 30. | 30. |
| Carrier gas | He | He | He | H2 | |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.32 |
| Phase thickness (μm) | 0.4 | 0.4 | 0.4 | 0.25 | 0.25 |
| Tstart (C) | 60. | 60. | 60. | 40. | 40. |
| Tend (C) | 280. | 280. | 280. | 245. | 280. |
| Heat rate (K/min) | 3. | 3. | 3. | 3. | 3. |
| Initial hold (min) | 10. | 10. | 10. | 3. | 4. |
| Final hold (min) | 60. | 60. | 60. | 20. | |
| I | 1371. | 1371. | 1371. | 1370. | 1387. |
| Reference | Pino, Marbot, et al., 2002 | Pino and Marbot, 2001 | Pino, Marbot, et al., 2001 | Brat, Brillouet, et al., 2000 | Ruther, 2000 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Packed |
|---|---|---|---|---|
| Active phase | DB-1 | CP Sil 5 CB | SE-52 | SE-30 |
| Column length (m) | 60. | 25. | 150. | |
| Carrier gas | He | He | ||
| Substrate | Celite | |||
| Column diameter (mm) | 0.25 | 0.22 | 0.6 | |
| Phase thickness (μm) | 0.25 | |||
| Tstart (C) | 40. | 70. | 10. | 75. |
| Tend (C) | 280. | 205. | 200. | 228. |
| Heat rate (K/min) | 2. | 4. | 1. | |
| Initial hold (min) | 3. | |||
| Final hold (min) | 10. | |||
| I | 1356. | 1368. | 1390. | 1371. |
| Reference | Adedeji, Hartman, et al., 1991 | Hendriks and Bruins, 1983 | de Pooter, Montens, et al., 1983 | van den Dool and Kratz, 1963 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz 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.
Quijano, Salamanca, et al., 2007
Quijano, C.E.; Salamanca, G.; Pino, J.A.,
Aroma volatile constituents of Colombian varieties of mango (Mangifera indica L.),
Flavour Fragr. J., 2007, 22, 5, 401-406, https://doi.org/10.1002/ffj.1812
. [all data]
Javidnia, Miri, et al., 2005
Javidnia, K.; Miri, R.; Jamalian, A.,
Composition of the essential oil of Salvia macrosiphon Boiss. from Iran,
Flavour Fragr. J., 2005, 20, 5, 542-543, https://doi.org/10.1002/ffj.1468
. [all data]
Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R.,
Volatile components from mango (Mangifera indica L.) cultivars,
J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633
. [all data]
Singer, Flach, et al., 2004
Singer, R.B.; Flach, A.; Koehler, S.; Marsaioli, A.J.; Amaral, M.C.E.,
Sexual Mimicry in Mormolyca ringens (Lindl.) Schltr. (Orchidaceae: Maxillariinae),
Ann. Bot. Rome, 2004, 93, 6, 755-762, https://doi.org/10.1093/aob/mch091
. [all data]
Heinrich, Pfeifhofer, et al., 2002
Heinrich, G.; Pfeifhofer, H.W.; Stabentheiner, E.; Sawidis, T.,
Glandular hairs of Sigesbeckia jorullensis Kunth (Asteraceae): morphology, histochemistry and composition of essential oil,
Ann. Bot. Rome, 2002, 89, 4, 459-469, retrieved from http://www.aob.oupjournals.org, https://doi.org/10.1093/aob/mcf062
. [all data]
Pino, Marbot, et al., 2002
Pino, J.A.; Marbot, R.; Vázquez, C.,
Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit,
J. Agric. Food Chem., 2002, 50, 21, 6023-6026, https://doi.org/10.1021/jf011456i
. [all data]
Pino and Marbot, 2001
Pino, J.A.; Marbot, R.,
Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit,
J. Agric. Food Chem., 2001, 49, 12, 5880-5882, https://doi.org/10.1021/jf010270g
. [all data]
Pino, Marbot, et al., 2001
Pino, J.A.; Marbot, R.; Vázquez, C.,
Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit,
J. Agric. Food Chem., 2001, 49, 12, 5883-5887, https://doi.org/10.1021/jf010414r
. [all data]
Brat, Brillouet, et al., 2000
Brat, P.; Brillouet, J.-M.; Reynes, M.; Cogat, P.-O.; Ollé, D.,
Free volatile components of passion fruit puree obtained by flash vacuum-expansion,
J. Agric. Food Chem., 2000, 48, 12, 6210-6214, https://doi.org/10.1021/jf000645i
. [all data]
Ruther, 2000
Ruther, J.,
Retention index database for identification of general green leaf volatiles in plants coupled capillary gas chromatography-mass spectrometry,
J. Chromatogr. A, 2000, 890, 2, 313-319, https://doi.org/10.1016/S0021-9673(00)00618-X
. [all data]
Adedeji, Hartman, et al., 1991
Adedeji, J.; Hartman, T.G.; Rosen, R.T.; Ho, C.-T.,
Free and glycosidically bound aroma compounds in hog plum (Spondias mombins L.),
J. Agric. Food Chem., 1991, 39, 8, 1494-1497, https://doi.org/10.1021/jf00008a025
. [all data]
Hendriks and Bruins, 1983
Hendriks, H.; Bruins, A.P.,
A tentative identification of components in the essential oil of Cannabis sativa L. by a combination of gas chromatography negative ion chemical ionization mass spectrometry and retention indices,
Biomed. Mass Spectrom., 1983, 10, 6, 377-381, https://doi.org/10.1002/bms.1200100607
. [all data]
de Pooter, Montens, et al., 1983
de Pooter, H.L.; Montens, J.P.; Willaert, G.A.; Dirinck, P.J.; Schamp, N.M.,
Treatment of golden delicious apples with aldehydes and carboxylic acids: effect on the headspace composition,
J. Agric. Food Chem., 1983, 31, 4, 813-818, https://doi.org/10.1021/jf00118a034
. [all data]
van den Dool and Kratz, 1963
van den Dool, H.; Kratz, P. Dec.,
A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography,
J. Chromatogr., 1963, 11, 463-471, https://doi.org/10.1016/S0021-9673(01)80947-X
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz 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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