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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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 | SPB-5 | DB-5 | DB-5 | HP-5MS | DB-5MS |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 1. | 0.25 | 0.25 |
Tstart (C) | 50. | 40. | 50. | 60. | 40. |
Tend (C) | 220. | 250. | 290. | 250. | 200. |
Heat rate (K/min) | 20. | 5. | 10. | 4. | 10. |
Initial hold (min) | 2. | 2. | 1. | 2. | 3. |
Final hold (min) | 2. | 5. | 10. | 20. | 20. |
I | 925. | 915. | 936. | 924. | 938. |
Reference | Balbontin, Gaete-Eastman, et al., 2007 | Wu, Zorn, et al., 2007 | Bylaite and Meyer, 2006 | Pino, Mesa, et al., 2005 | Whetstine, Cadwallader, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | SPB-5 | CP Sil 5 CB | SPB-5 | CP Sil 8 CB |
Column length (m) | 30. | 30. | 60. | 30. | 60. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.32 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 40. | 60. | 60. | 60. | 40. |
Tend (C) | 250. | 250. | 280. | 250. | 280. |
Heat rate (K/min) | 5. | 4. | 3. | 4. | 4. |
Initial hold (min) | 2. | 2. | 10. | 2. | 2. |
Final hold (min) | 5. | 20. | 60. | 20. | |
I | 911. | 925. | 903. | 923. | 926. |
Reference | Wu, Zorn, et al., 2005 | Píno, Marbot, et al., 2004 | Pino, Almora, et al., 2003 | Pino, Marbot, et al., 2003 | Elmore, Campo, et al., 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SPB-5 | CP Sil 5 CB | CP-Sil 8CB-MS | SPB-1 | CP Sil 5 CB |
Column length (m) | 30. | 50. | 60. | 30. | 50. |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.4 | 0.25 | 4. | 0.4 |
Tstart (C) | 60. | 60. | 40. | 45. | 60. |
Tend (C) | 250. | 280. | 280. | 240. | 280. |
Heat rate (K/min) | 4. | 3. | 4. | 5. | 3. |
Initial hold (min) | 2. | 10. | 2. | 13. | 10. |
Final hold (min) | 20. | 60. | 5. | 60. | |
I | 933. | 904. | 934. | 905. | 904. |
Reference | Pino, Marbot, et al., 2002 | Pino, Marbot, et al., 2002, 2 | Bruna, Hierro, et al., 2001 | Larráyoz, Addis, et al., 2001 | Pino and Marbot, 2001 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | CP Sil 5 CB | DB-1 | OV-101 | SE-30 | DB-1 |
Column length (m) | 50. | 30. | 50. | 25. | 25. |
Carrier gas | He | H2 | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.32 | 0.2 |
Phase thickness (μm) | 0.4 | 0.25 | 0.25 | 1. | 0.11 |
Tstart (C) | 60. | 40. | 140. | 140. | 50. |
Tend (C) | 280. | 245. | 250. | ||
Heat rate (K/min) | 3. | 3. | 8. | 8. | 5. |
Initial hold (min) | 10. | 3. | |||
Final hold (min) | 60. | 20. | |||
I | 904. | 904. | 908.5 | 907.4 | 908. |
Reference | Pino, Marbot, et al., 2001 | Brat, Brillouet, et al., 2000 | Golovnya, Syomina, et al., 1997 | Grigor'eva, Golovnya, et al., 1997 | Warthen, Lee, et al., 1997 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Packed |
---|---|---|---|---|---|
Active phase | DB-1 | DB-1 | BP-1 | DB-5 | OV-101 |
Column length (m) | 25. | 60. | 12. | 30. | 2.5 |
Carrier gas | He | H2 | He | ||
Substrate | Gas-Chrom Q | ||||
Column diameter (mm) | 0.2 | 0.32 | 0.26 | ||
Phase thickness (μm) | 0.11 | 0.25 | |||
Tstart (C) | 50. | 50. | 40. | 50. | 50. |
Tend (C) | 250. | 250. | 240. | 300. | 220. |
Heat rate (K/min) | 5. | 4. | 4. | 6. | 2. |
Initial hold (min) | 0.1 | 2. | 4. | ||
Final hold (min) | 75. | 20. | |||
I | 908. | 906. | 909. | 927. | 910. |
Reference | Warthen, Lee, et al., 1997 | Flath, Light, et al., 1990 | Tan, Wilkins, et al., 1989 | Rostad and Pereira, 1986 | Nixon, Wong, et al., 1979 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Packed |
---|---|
Active phase | SE-30 |
Column length (m) | |
Carrier gas | |
Substrate | Celite |
Column diameter (mm) | |
Phase thickness (μm) | |
Tstart (C) | 75. |
Tend (C) | 228. |
Heat rate (K/min) | |
Initial hold (min) | |
Final hold (min) | |
I | 907. |
Reference | van den Dool and Kratz, 1963 |
Comment | 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.
Balbontin, Gaete-Eastman, et al., 2007
Balbontin, C.; Gaete-Eastman, C.; Vergara, M.; Herrera, R.; Moya-Leon, M.A.,
Treatment with 1-MCP and the role of ethylene in aroma development of mountain papaya fruit,
Postharvest Biol. Technol., 2007, 43, 1, 67-77, https://doi.org/10.1016/j.postharvbio.2006.08.005
. [all data]
Wu, Zorn, et al., 2007
Wu, S.; Zorn, H.; Krings, U.; Berger, R.G.,
Volatiles from submerged and surface-cultured beefsteak fungus, Fistulina hepatica,
Flavour Fragr. J., 2007, 22, 1, 53-60, https://doi.org/10.1002/ffj.1758
. [all data]
Bylaite and Meyer, 2006
Bylaite, E.; Meyer, A.S.,
· Characterisation of volatile aroma compounds of orange juices by three dynamic and static headspace gas chromatography techniques,
Eur. Food Res. Technol., 2006, 222, 1-2, 176-184, https://doi.org/10.1007/s00217-005-0141-8
. [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]
Whetstine, Cadwallader, et al., 2005
Whetstine, M.E.C.; Cadwallader, K.R.; Drake, M.A.,
Characterization of aroma compounds responsible for the rosy/floral flavor in cheddar cheese,
J. Agric. Food Chem., 2005, 53, 8, 3126-3132, https://doi.org/10.1021/jf048278o
. [all data]
Wu, Zorn, et al., 2005
Wu, S.; Zorn, H.; Krings, U.; Berger, R.G.,
Characteristic Volatiles from Young and Aged Fruiting Bodies of Wild Polyporus sulfureus (Bull.:Fr.) Fr.,
J. Agric. Food Chem., 2005, 53, 11, 4524-4528, https://doi.org/10.1021/jf0478511
. [all data]
Píno, Marbot, et al., 2004
Píno, J.A.; Marbot, R.; Vázquez, C.,
Volatile components of the fruits of Vangueria madagascariensis J. F. Gmel. from Cuba,
J. Essent. Oil Res., 2004, 16, 4, 302-304, https://doi.org/10.1080/10412905.2004.9698727
. [all data]
Pino, Almora, et al., 2003
Pino, J.; Almora, K.; Marbot, R.,
Volatile components of papaya (Carica papaya L., maradol variety) fruit,
Flavour Fragr. J., 2003, 18, 6, 492-496, https://doi.org/10.1002/ffj.1248
. [all data]
Pino, Marbot, et al., 2003
Pino, J.; Marbot, R.; Rosado, A.; Vázquez, C.,
Volatile constituents of fruits of Garcinia dulcis Kurz. from Cuba,
Flavour Fragr. J., 2003, 18, 4, 271-274, https://doi.org/10.1002/ffj.1187
. [all data]
Elmore, Campo, et al., 2002
Elmore, J.S.; Campo, M.M.; Enser, M.; Mottram, D.S.,
Effect of lipid composition on meat-like model systems containing cysteine, ribose, and polyunsaturated fatty acids,
J. Agric. Food Chem., 2002, 50, 5, 1126-1132, https://doi.org/10.1021/jf0108718
. [all data]
Pino, Marbot, et al., 2002
Pino, J.; Marbot, R.; Rosado, A.,
Volatile constituents of star apple (Chrysophyllum cainito L.) from Cuba,
Flavour Fragr. J., 2002, 17, 5, 401-403, https://doi.org/10.1002/ffj.1116
. [all data]
Pino, Marbot, et al., 2002, 2
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]
Bruna, Hierro, et al., 2001
Bruna, J.M.; Hierro, E.M.; de la Hoz, L.; Mottram, D.S.; Fernández, M.; Ordóñez, J.A.,
The contribution of Penicillium aurantiogriseum to the volatile composition and sensory quality of dry fermented sausages,
Meat Sci., 2001, 59, 1, 97-107, https://doi.org/10.1016/S0309-1740(01)00058-4
. [all data]
Larráyoz, Addis, et al., 2001
Larráyoz, P.; Addis, M.; Gauch, R.; Bosset, J.O.,
Comparison of dynamic headspace and simultaneous distillation extraction techniques used for the analysis of the volatile components in three European PDO ewes milk cheeses,
Int. Dairy J., 2001, 11, 11-12, 911-926, https://doi.org/10.1016/S0958-6946(01)00144-3
. [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]
Golovnya, Syomina, et al., 1997
Golovnya, R.V.; Syomina, L.A.; Samusenko, A.L.,
Nonlinear variation of sorption parameters of n-alkane homologs in temperature-programmed gas chromatography (TPGC) and new equation for calculation of retention indices,
J. Hi. Res. Chromatogr., 1997, 20, 11, 611-614, https://doi.org/10.1002/jhrc.1240201108
. [all data]
Grigor'eva, Golovnya, et al., 1997
Grigor'eva, D.N.; Golovnya, R.V.; Syomina, L.A.,
An equation for the calculation of retention indices in temperature-programmed gas chromatography with allowance for the nonlinear variation of the retention parameters of n-alkanes,
Russ. Chem. Bull. (Engl. Transl.), 1997, 46, 2, 309-313, https://doi.org/10.1007/BF02494369
. [all data]
Warthen, Lee, et al., 1997
Warthen, J.D.; Lee, C.-J.; Jang, E.B.; Lance, D.R.; McInnis, D.O.,
Volatile, potential attractants from ripe coffee fruit for female Mediterranean fruit fly,
J. Chem. Ecol., 1997, 23, 7, 1891-1900, https://doi.org/10.1023/B:JOEC.0000006458.02342.61
. [all data]
Flath, Light, et al., 1990
Flath, R.A.; Light, D.M.; Jang, E.B.; Mon, T.R.; John, J.O.,
Headspace Examination of Volatile Emissions from Ripening Papaya (Carica papaya L., Solo Variety),
J. Agric. Food Chem., 1990, 38, 4, 1060-1063, https://doi.org/10.1021/jf00094a032
. [all data]
Tan, Wilkins, et al., 1989
Tan, S.T.; Wilkins, A.L.; Holland, P.T.; McGhie, T.K.,
Extractives from New Zealand unifloral honeys. 2. Degraded carotenoids and other substances from heather honey,
J. Agric. Food Chem., 1989, 37, 5, 1217-1221, https://doi.org/10.1021/jf00089a004
. [all data]
Rostad and Pereira, 1986
Rostad, C.E.; Pereira, W.E.,
Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest,
J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 6, 328-334, https://doi.org/10.1002/jhrc.1240090603
. [all data]
Nixon, Wong, et al., 1979
Nixon, L.N.; Wong, E.; Johnson, C.B.; Birch, E.J.,
Nonacidic constituents of volatiles from cooked mutton,
J. Agric. Food Chem., 1979, 27, 2, 355-359, https://doi.org/10.1021/jf60222a044
. [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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