Hexanoic acid, methyl ester
- Formula: C7H14O2
- Molecular weight: 130.1849
- IUPAC Standard InChIKey: NUKZAGXMHTUAFE-UHFFFAOYSA-N
- CAS Registry Number: 106-70-7
- 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. - Other names: Methyl caproate; Methyl capronate; Methyl hexanoate; Methyl hexoate; Methyl n-hexanoate; n-Caproic acid methyl ester; Methyl hexylate; Methyl ester of hexanoic acid; Caproic acid, methyl ester; Methyl n-hexoate; NSC 5023
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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 | DB-5 | VF-5 MS | HP-5 MS | RTX-5 | DB-5 |
Column length (m) | 30. | 30. | 30. | 10. | 30. |
Carrier gas | Helium | Helium | Helium | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.18 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.2 | 0.25 |
Tstart (C) | 60. | 40. | 50. | 40. | 40. |
Tend (C) | 240. | 250. | 240. | 275. | 250. |
Heat rate (K/min) | 3. | 5. | 4. | 50. | 4. |
Initial hold (min) | 3. | 2. | 0.5 | 2. | |
Final hold (min) | 3. | 10. | 0.5 | 5. | |
I | 919. | 927. | 930. | 929. | 924. |
Reference | Fraternale, Ricci, et al., 2011 | Liu, Lu, et al., 2011 | Pino, Marquez, et al., 2010 | Setkova, Risticevic, et al., 2007 | Xu, Fan, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | DB-5 | HP-5MS | DB-5 | HP-5 |
Column length (m) | 30. | 30. | 30. | 30. | 60. |
Carrier gas | He | N2 | He | N2 | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.32 | 0.32 |
Phase thickness (μm) | 1. | 1. | 0.25 | 0.25 | 0.25 |
Tstart (C) | 40. | 40. | 50. | 40. | 30. |
Tend (C) | 250. | 230. | 250. | 250. | 260. |
Heat rate (K/min) | 4. | 6. | 4. | 4. | 2. |
Initial hold (min) | 2. | 2. | 2. | 2. | |
Final hold (min) | 15. | 15. | 5. | 28. | |
I | 924. | 928. | 925. | 924. | 923.2 |
Reference | Fan and Qian, 2006 | Fan and Qian, 2006, 2 | Hadaruga, Hadaruga, et al., 2006 | Fan and Qian, 2005 | Leffingwell and Alford, 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5MS | HP-5 | HP-5 | HP-5 | HP-5 |
Column length (m) | 30. | 30. | 30. | 30. | 25. |
Carrier gas | He | Helium | Helium | Helium | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.32 | 0.2 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.33 |
Tstart (C) | 60. | 40. | 40. | 40. | 40. |
Tend (C) | 285. | 250. | 250. | 250. | 190. |
Heat rate (K/min) | 4.3 | 5. | 5. | 5. | 4. |
Initial hold (min) | 2. | 2. | 2. | ||
Final hold (min) | 5. | 5. | 5. | 5. | |
I | 927. | 915. | 936. | 936. | 909. |
Reference | Tesevic, Nikicevic, et al., 2005 | N/A | N/A | N/A | Azodanlou, Darbellay, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SPB-5 | HP-5 | Methyl Silicone | DB-1 | Ultra-1 |
Column length (m) | 30. | 30. | 50. | 30. | 50. |
Carrier gas | He | H2 | H2 | He | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | 0.31 |
Phase thickness (μm) | 0.25 | 0.25 | 0.5 | 0.17 | |
Tstart (C) | 40. | 40. | 40. | 70. | 30. |
Tend (C) | 220. | 280. | 260. | 300. | 210. |
Heat rate (K/min) | 5. | 3. | 4. | 3. | 2. |
Initial hold (min) | 1. | 10. | 0.5 | 5. | 4. |
Final hold (min) | 20. | 10. | |||
I | 927. | 927. | 906. | 905. | 910. |
Reference | Ledauphin, Guichard, et al., 2003 | Bicalho, Pereira, et al., 2000 | Vendramini and Trugo, 2000 | Guy and Vernin, 1996 | Iwaoka, Zhang, et al., 1993 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-1 | DB-1 | DB-1 | DB-1 | OV-101 |
Column length (m) | 30. | 30. | 60. | 60. | 50. |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.28 |
Phase thickness (μm) | 1.0 | 1.0 | 0.25 | 0.25 | |
Tstart (C) | 40. | 40. | 50. | 50. | 80. |
Tend (C) | 250. | 250. | 240. | 240. | 200. |
Heat rate (K/min) | 3. | 3. | 3. | 3. | 2. |
Initial hold (min) | |||||
Final hold (min) | 30. | 30. | |||
I | 906. | 906. | 907. | 907. | 906. |
Reference | Peppard, 1992 | Peppard, 1992 | Shiota, 1991 | Shiota, 1991 | Anker, Jurs, et al., 1990 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-1 | DB-1 | DB-1 | DB-1 | OV-101 |
Column length (m) | 60. | 60. | 50. | 50. | 50. |
Carrier gas | He | He | |||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | |||||
Tstart (C) | 30. | 30. | 0. | 50. | 40. |
Tend (C) | 210. | 210. | 250. | 250. | 225. |
Heat rate (K/min) | 2. | 2. | 3. | 3. | 4. |
Initial hold (min) | 4. | 4. | 0.1 | ||
Final hold (min) | 30. | ||||
I | 910. | 914. | 906. | 907. | 907. |
Reference | Takeoka and Butter, 1989 | Takeoka and Butter, 1989 | Habu, Flath, et al., 1985 | Habu, Flath, et al., 1985 | Stern, Flath, et al., 1985 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|
Active phase | OV-101 | SE-30 | SE-30 | OV-1 |
Column length (m) | 50. | 200. | 183. | |
Carrier gas | N2 | Helium | N2 | |
Substrate | ||||
Column diameter (mm) | 0.32 | 0.6 | 0.762 | |
Phase thickness (μm) | ||||
Tstart (C) | 50. | 20. | 70. | 0. |
Tend (C) | 225. | 220. | 170. | 230. |
Heat rate (K/min) | 4. | 2. | 2. | 1. |
Initial hold (min) | 0.1 | |||
Final hold (min) | 30. | |||
I | 905. | 906. | 921. | 906. |
Reference | Stern, Flath, et al., 1985 | Dirinck, de Pooter, et al., 1981 | Alves and Jennings, 1979 | Schreyen, Dirinck, et al., 1979 |
Comment | 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.
Fraternale, Ricci, et al., 2011
Fraternale, D.; Ricci, D.; Flamini, G.; Giomaro, G.,
Volatile profile of red apple from Marche region (Italy),
Rec. Nat. Prod., 2011, 5, 3, 202-207. [all data]
Liu, Lu, et al., 2011
Liu, S.; Lu, S.; Su, Y.; Guo, Y.,
Analysis of volatile compounds in Radix Bupleuri injection by GC-MS-MS,
Chromatographia, 2011, 74, 5-6, 497-502, https://doi.org/10.1007/s10337-011-2082-7
. [all data]
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]
Setkova, Risticevic, et al., 2007
Setkova, L.; Risticevic, S.; Pawliszyn, J.,
Rapid headspace solid-phase microextraction-gas chromatographic?time-of-flight mass spectrometric method for qualitative profiling of ice wine volatile fraction II: Classification of Canadian and Czech ice wines using statistical evaluation of the data,
J. Chromatogr. A, 2007, 1147, 2, 224-240, https://doi.org/10.1016/j.chroma.2007.02.052
. [all data]
Xu, Fan, et al., 2007
Xu, Y.; Fan, W.; Qian, M.C.,
Characterization of Aroma Compounds in Apple Cider Using Solvent-Assisted Flavor Evaporation and Headspace Solid-Phase Microextraction,
J. Agric. Food Chem., 2007, 55, 8, 3051-3057, https://doi.org/10.1021/jf0631732
. [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]
Hadaruga, Hadaruga, et al., 2006
Hadaruga, N.G.; Hadaruga, D.I.; Paunescu, V.; Tatu, C.; Ordodi, V.L.; Bandur, G.; Lupea, A.X.,
Thermal stability of the linoleic acid/α- and β-cyclodextrin complexes,
Food Chem., 2006, 99, 3, 500-508, https://doi.org/10.1016/j.foodchem.2005.08.012
. [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]
Leffingwell and Alford, 2005
Leffingwell, J.C.; Alford, E.D.,
Volatile constituents of Perique tobacco,
Electron. J. Environ. Agric. Food Chem., 2005, 4, 2, 899-915. [all data]
Tesevic, Nikicevic, et al., 2005
Tesevic, V.; Nikicevic, N.; Jovanovic, A.; Djokovic, D.; Vujisic, L.; Vuckovic, I.; Bonic, M.,
Volatile components from old plum brandies,
Food Technol. Biotechnol., 2005, 43, 4, 367-372. [all data]
Azodanlou, Darbellay, et al., 2003
Azodanlou, R.; Darbellay, C.; Luisier, J.-L.; Villettaz, J.-C.; Amadò, R.,
Quality assessment of strawberries (Fragaria species),
J. Agric. Food Chem., 2003, 51, 3, 715-721, https://doi.org/10.1021/jf0200467
. [all data]
Ledauphin, Guichard, et al., 2003
Ledauphin, J.; Guichard, H.; Saint-Clair, J.-F.; Picoche, B.; Barillier, D.,
Chemical and sensorial aroma characterization of freshly distilled calvados. 2. Identification of volatile compounds and key odorants,
J. Agric. Food Chem., 2003, 51, 2, 433-442, https://doi.org/10.1021/jf020373e
. [all data]
Bicalho, Pereira, et al., 2000
Bicalho, B.; Pereira, A.S.; Aquino Neto, F.R.; Pinto, A.C.; Rezende, C.M.,
Application of high-temperature gas chromatography-mass spectrometry to the investigation of glycosidically bound components related to cashew applie (Anacardium occidentale L. Var. nanum) volatiles,
J. Agric. Food Chem., 2000, 48, 4, 1167-1174, https://doi.org/10.1021/jf9909252
. [all data]
Vendramini and Trugo, 2000
Vendramini, A.L.; Trugo, L.C.,
Chemical composition of acerola fruit (Malpighia punicifolia L.) at three stages of maturity,
Food Chem., 2000, 71, 2, 195-198, https://doi.org/10.1016/S0308-8146(00)00152-7
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Guy and Vernin, 1996
Guy, I.; Vernin, G.,
Minor compounds from Cistus ladaniferus L. essential oil from esterel. 2. Acids and phenols,
J. Essent. Oil Res., 1996, 8, 4, 455-462, https://doi.org/10.1080/10412905.1996.9700666
. [all data]
Iwaoka, Zhang, et al., 1993
Iwaoka, W.T.; Zhang, X.; Hamilton, R.A.; Chia, C.L.; Tang, C.S.,
Identifying volatiles in soursop and comparing their changing profiles during ripening,
HortScience, 1993, 28, 8, 817-819. [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]
Anker, Jurs, et al., 1990
Anker, L.S.; Jurs, P.C.; Edwards, P.A.,
Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups,
Anal. Chem., 1990, 62, 24, 2676-2684, https://doi.org/10.1021/ac00223a006
. [all data]
Takeoka and Butter, 1989
Takeoka, G.; Butter, R.G.,
Volatile constituents of pineapple (Ananas Comosus [L.] Merr.)
in Flavor Chemistry. Trends and Developments, Teranishi,R.; Buttery,R.G.; Shahidi,F., ed(s)., American Chemical Society, Washington, DC, 1989, 223-237. [all data]
Habu, Flath, et al., 1985
Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F.,
Volatile components of Rooibos tea (Aspalathus linearis),
J. Agric. Food Chem., 1985, 33, 2, 249-254, https://doi.org/10.1021/jf00062a024
. [all data]
Stern, Flath, et al., 1985
Stern, D.J.; Flath, R.A.; Mon, T.R.; Teranishi, R.; Lundin, R.E.; Benson, M.E.,
Crude oleic acid volatiles,
J. Agric. Food Chem., 1985, 33, 2, 180-184, https://doi.org/10.1021/jf00062a005
. [all data]
Dirinck, de Pooter, et al., 1981
Dirinck, P.J.; de Pooter, H.L.; Willaert, G.A.; Schamp, N.M.,
Flavor quality of cultivated strawberries: the role of the sulfur compounds,
J. Agric. Food Chem., 1981, 29, 2, 316-321, https://doi.org/10.1021/jf00104a024
. [all data]
Alves and Jennings, 1979
Alves, S.; Jennings, W.G.,
Volatile composition of certain Amazonian fruits,
Food Chem., 1979, 4, 2, 149-159, https://doi.org/10.1016/0308-8146(79)90039-6
. [all data]
Schreyen, Dirinck, et al., 1979
Schreyen, L.; Dirinck, P.; Sandra, P.; Schamp, N.,
Flavor analysis of quince,
J. Agric. Food Chem., 1979, 27, 4, 872-876, https://doi.org/10.1021/jf60224a058
. [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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