Hexanoic acid, propyl ester
- Formula: C9H18O2
- Molecular weight: 158.2380
- IUPAC Standard InChI: InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
- IUPAC Standard InChIKey: HTUIWRWYYVBCFT-UHFFFAOYSA-N
- CAS Registry Number: 626-77-7
- 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: Propyl caproate; Propyl hexanoate; n-Propyl n-hexanoate; n-propyl hexanoate
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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 | HP-5 MS | DB-5 | DB-1 | DB-5 | DB-5 |
| Column length (m) | 30. | 30. | 30. | 30. | 30. |
| Carrier gas | Helium | Nitrogen | He | He | N2 |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.32 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 1. | 1. |
| Tstart (C) | 50. | 40. | 30. | 40. | 40. |
| Tend (C) | 240. | 230. | 210. | 250. | 230. |
| Heat rate (K/min) | 4. | 2. | 5. | 4. | 6. |
| Initial hold (min) | 2. | 2. | 2. | ||
| Final hold (min) | 10. | 15. | 15. | ||
| I | 1094. | 1079. | 1079. | 1093. | 1100. |
| Reference | Pino, Marquez, et al., 2010 | Scrivanti, Anton, et al., 2009 | Kumazawa, Itobe, et al., 2008 | 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 | DB-5 | DB-1 | DB-1 | DB-1 | DB-1 |
| Column length (m) | 30. | 30. | 30. | 60. | 60. |
| Carrier gas | N2 | He | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 1.0 | 1.0 | 0.25 | 0.25 |
| Tstart (C) | 40. | 40. | 40. | 50. | 50. |
| Tend (C) | 250. | 250. | 250. | 240. | 240. |
| Heat rate (K/min) | 4. | 3. | 3. | 3. | 3. |
| Initial hold (min) | 2. | ||||
| Final hold (min) | 5. | 30. | 30. | ||
| I | 1093. | 1077. | 1079. | 1078. | 1082. |
| Reference | Fan and Qian, 2005 | Peppard, 1992 | Peppard, 1992 | Shiota, 1991 | Shiota, 1991 |
| Comment | MSDC-RI | MSDC-RI | 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.
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]
Scrivanti, Anton, et al., 2009
Scrivanti, L.R.; Anton, A.M.; Zygadlo, J.A.,
Essential oil conposition of Bothriochloa Kuntze (Poaceae) from South America and their chemotaxonomy,
Biochem. Systematics Ecol., 2009, 37, 3, 206-213, https://doi.org/10.1016/j.bse.2009.03.009
. [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]
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]
Peppard, 1992
Peppard, T.L.,
Volatile flavor constituents of Monstera deliciosa,
J. Agric. Food Chem., 1992, 40, 2, 257-262, https://doi.org/10.1021/jf00014a018
. [all data]
Shiota, 1991
Shiota, H.,
Volatile components of pawpaw fruit (Asimina triloba Dunal.),
J. Agric. Food Chem., 1991, 39, 9, 1631-1635, https://doi.org/10.1021/jf00009a019
. [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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