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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Kovats' RI, non-polar column, isothermal
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 | OV-1 | HP-1 | HP-1 | SE-54 | SE-54 |
Column length (m) | 6. | 6. | 15. | 15. | |
Carrier gas | He | He | Ar | Ar | |
Substrate | |||||
Column diameter (mm) | 0.310 | 0.310 | 0.28 | 0.28 | |
Phase thickness (μm) | 0.52 | 0.52 | 2.5 | 2.5 | |
Temperature (C) | 333. | 20. | 20. | 110. | 130. |
I | 907. | 907. | 908.3 | 923.4 | 922.6 |
Reference | Hu, Lu, et al., 2006 | Koutek, Cvacka, et al., 2001 | Koutek, Cvacka, et al., 2001 | Grigor'eva, Vasil'ev, et al., 1989 | Grigor'eva, Vasil'ev, et al., 1989 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Packed | Packed |
---|---|---|---|---|---|
Active phase | SE-54 | CP Sil 5 CB | SE-30 | Octacosane | SE-30 |
Column length (m) | 15. | 30. | 25. | 2.4 | 3. |
Carrier gas | Ar | N2 | N2 | N2 | |
Substrate | Chromosorb P AW DMCS | Chromosorb W AW (0.20-0.25 mm) | |||
Column diameter (mm) | 0.28 | 0.25 | 0.22 | ||
Phase thickness (μm) | 2.5 | 0.25 | |||
Temperature (C) | 150. | 240. | 100. | 100. | 70. |
I | 921.8 | 908. | 904. | 905. | 913. |
Reference | Grigor'eva, Vasil'ev, et al., 1989 | Hanai and Hong, 1989 | Haken and Korhonen, 1984 | Müller, Dietrich, et al., 1978 | Heintz, Druilhe, et al., 1977 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Packed | Packed | Packed |
---|---|---|---|
Active phase | SE-30 | SE-30 | SE-30 |
Column length (m) | 3.7 | 3. | 3.7 |
Carrier gas | N2 | ||
Substrate | Celaton (62-72 mesh) | Chromosorb W AW (60-80 mesh) | Celite 560 |
Column diameter (mm) | |||
Phase thickness (μm) | |||
Temperature (C) | 150. | 100. | 150. |
I | 902. | 902. | 913. |
Reference | Ashes and Haken, 1974 | Chastrette, Heintz, et al., 1974 | Germaine and Haken, 1969 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Kovats' RI, non-polar column, isothermal, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Hu, Lu, et al., 2006
Hu, X.-F.; Lu, C.-H.; Yin, C.-S.,
Modeling Gas Chromatographic Retention Indices of Oxygen-containing Compounds by Novel Atom-type Topological Indices,
Chinese Journal of Chemical Physics, 2006, 19, 3, 243-247, https://doi.org/10.1360/cjcp2006.19(3).243.5
. [all data]
Koutek, Cvacka, et al., 2001
Koutek, B.; Cvacka, J.; Streinz, L.; Vrkocová, P.; Doubský, J.; Simonová, H.; Feltl, L.; Svoboda, V.,
Comparison of methods employing gas chromatography retention data to determine vapour pressures at 298 K,
J. Chromatogr. A, 2001, 923, 1-2, 137-152, https://doi.org/10.1016/S0021-9673(01)00965-7
. [all data]
Grigor'eva, Vasil'ev, et al., 1989
Grigor'eva, D.N.; Vasil'ev, A.V.; Golovnya, R.V.,
Variation in retention indices and equivalent chain lengths of homologous series of n-alkyl acetates, n-alkyl methyl ketones, and methyl esters of aliphatic carboxylic acids as a function of homolog number and analysis temperature,
Zh. Anal. Khim., 1989, 44, 1, 68-73. [all data]
Hanai and Hong, 1989
Hanai, T.; Hong, C.,
Structure-retention correlation in CGC,
J. Hi. Res. Chromatogr., 1989, 12, 5, 327-332, https://doi.org/10.1002/jhrc.1240120517
. [all data]
Haken and Korhonen, 1984
Haken, J.K.; Korhonen, I.O.O.,
Gas chromatography of homologous esters. XXV. Capillary column studies of monochlorinated C5-C18 n-carboxylic esters,
J. Chromatogr., 1984, 298, 89-100, https://doi.org/10.1016/S0021-9673(01)92697-4
. [all data]
Müller, Dietrich, et al., 1978
Müller, U.; Dietrich, P.; Prescher, D.,
Gas-chromatographische untersuchungen an perfluor-carbonverbindungen. I. Gas-chromatographische eigenschaften langkettiger perfluorcarbonsäureester,
J. Chromatogr., 1978, 147, 31-40, https://doi.org/10.1016/S0021-9673(00)85114-6
. [all data]
Heintz, Druilhe, et al., 1977
Heintz, M.; Druilhe, A.; De Peretti, D.; Seyden, J.; Lefort, D.,
Relations entre structure chimique et grandeurs de retention. VII. Composés de structure cyclopropanique,
Chromatographia, 1977, 10, 10, 588-592, https://doi.org/10.1007/BF02265036
. [all data]
Ashes and Haken, 1974
Ashes, J.R.; Haken, J.K.,
Gas chromatography of homologous esters. VI. Structure-retention increments of aliphatic esters,
J. Chromatogr., 1974, 101, 1, 103-123, https://doi.org/10.1016/S0021-9673(01)94737-5
. [all data]
Chastrette, Heintz, et al., 1974
Chastrette, M.; Heintz, M.; Druilhe, A.; Lefort, D.,
Analyse chromatographique d'esters aliphatiques saturés. Relations rétention-structure et prévision de la rétention,
Bull. Soc. Chim. Fr., 1974, 9/10,Pt.1, 1852-1856. [all data]
Germaine and Haken, 1969
Germaine, R.W.; Haken, J.K.,
Gas chromatography of homologous esters. Part 1. Simple aliphatic esters,
J. Chromatogr., 1969, 43, 33-42, https://doi.org/10.1016/S0021-9673(00)99162-3
. [all data]
Notes
Go To: Top, Kovats' RI, non-polar column, isothermal, References
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