Hexanoic acid, 1-methylethyl ester

Formula: C₉H₁₈O₂
Molecular weight: 158.2380
IUPAC Standard InChI: InChI=1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3
IUPAC Standard InChIKey: JSHDAORXSNJOBA-UHFFFAOYSA-N
CAS Registry Number: 2311-46-8
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: Hexanoic acid, isopropyl ester; Isopropyl hexanoate; n-C5H11C(O)OCH(CH3)2; n-Caproic acid isopropyl ester; iso-Propyl n-hexanoate; Isopropyl caproate
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- Phase change data
- Mass spectrum (electron ionization)
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Gas Chromatography

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Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	OV-101	80.	1022.	Komárek, Hornová, et al., 1983	Column length: 15. m; Column diameter: 0.22 mm
Packed	SE-30	150.	1008.	Ashes and Haken, 1974	Celaton (62-72 mesh); Column length: 3.7 m
Packed	SE-30	100.	1020.	Chastrette, Heintz, et al., 1974	N2, Chromosorb W AW (60-80 mesh); Column length: 3. m
Packed	SE-30	150.	1018.	Germaine and Haken, 1969	Celite 560; Column length: 3.7 m

Kovats' RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	SE-30	1008.	Chretien and Dubois, 1978	Program: not specified

Kovats' RI, polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Packed	Carbowax 20M	100.	1228.	Chastrette, Heintz, et al., 1974	Chromosorb WAW (60-80 mesh); Column length: 3. m

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	SPB-1	1018.	Larráyoz, Addis, et al., 2001	30. m/0.32 mm/4. μm, He, 45. C @ 13. min, 5. K/min, 240. C @ 5. min
Capillary	DB-1	1026.	Brat, Brillouet, et al., 2000	30. m/0.32 mm/0.25 μm, H2, 40. C @ 3. min, 3. K/min, 245. C @ 20. min
Capillary	DB-5	1046.	Moio and Addeo, 1998	30. m/0.32 mm/1. μm, H2, 3. K/min; T_start: 40. C; T_end: 210. C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	5 % Phenyl methyl siloxane	1034.	Ramirez R. and Cava R., 2007	30. m/0.25 mm/1. μm, He, 40. C @ 10. min, 7. K/min, 250. C @ 5. min
Capillary	5 % Phenyl methyl siloxane	1034.	Ramirez R. and Cava R., 2007	30. m/0.25 mm/1. μm, He, 40. C @ 10. min, 7. K/min, 250. C @ 5. min
Capillary	HP-5	1019.	Azodanlou, Darbellay, et al., 2003	25. m/0.2 mm/0.33 μm, He, 4. K/min, 190. C @ 5. min; T_start: 40. C
Capillary	SE-30	1021.	Dirinck, de Pooter, et al., 1981	N2, 2. K/min; Column length: 200. m; Column diameter: 0.6 mm; T_start: 20. C; T_end: 220. C

Normal alkane RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	SE-30	1008.	Liu, Liang, et al., 2007	Program: not specified
Capillary	SE-30	1021.	Vinogradov, 2004	Program: not specified
Capillary	DB-5	1040.	Qian and Reineccius, 2003	30. m/0.32 mm/1. μm; Program: 35C(4min) => 2C/min => 130C => 4C/min => 250C

Normal alkane RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1236.	Werkhoff, Güntert, et al., 1998	60. m/0.32 mm/0.25 μm, H2, 3. K/min; T_start: 60. C; T_end: 220. C

Normal alkane RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	Carbowax 20M	1223.	Vinogradov, 2004	Program: not specified

References

Go To: Top, Gas Chromatography, Notes

Komárek, Hornová, et al., 1983
Komárek, K.; Hornová, L.; Horna, A.; Churácek, J., Glass capillary gas chromatography of homologous series of esters. IV. Separation of homologous series of certain halogenopropyl esters of aliphatic carboxylic acids on OV-101, J. Chromatogr., 1983, 281, 299-303, https://doi.org/10.1016/S0021-9673(01)87889-4 . [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]

Chretien and Dubois, 1978
Chretien, J.R.; Dubois, J-E., Topological Analysis: A Technique for the Physico-Chemical Exploitation of Retention Data in Gas-Liquid Chromatography, J. Chromatogr., 1978, 158, 43-56, https://doi.org/10.1016/S0021-9673(00)89954-9 . [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]

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]

Moio and Addeo, 1998
Moio, L.; Addeo, F., Grana Padano cheese aroma, J. Dairy Res., 1998, 65, 2, 317-333, https://doi.org/10.1017/S0022029997002768 . [all data]

Ramirez R. and Cava R., 2007
Ramirez R.; Cava R., Volatile profiles of dry-cured meat products from three different Iberian x Duroc genotypes, J. Agric. Food Chem., 2007, 55, 5, 1923-1931, https://doi.org/10.1021/jf062810l . [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]

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]

Liu, Liang, et al., 2007
Liu, F.; Liang, Y.; Cao, C.; Zhou, N., QSPR study of GC retention indices for saturated esters on seven stationary phases based on novel topological indices, Talanta, 2007, 72, 4, 1307-1315, https://doi.org/10.1016/j.talanta.2007.01.038 . [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Qian and Reineccius, 2003
Qian, M.; Reineccius, G., Potent aroma compounds in Parmigiano Reggiano cheese studied using a dynamic headspace (purge-trap) method, Flavour Fragr. J., 2003, 18, 3, 252-259, https://doi.org/10.1002/ffj.1194 . [all data]

Werkhoff, Güntert, et al., 1998
Werkhoff, P.; Güntert, M.; Krammer, G.; Sommer, H.; Kaulen, J., Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits, J. Agric. Food Chem., 1998, 46, 3, 1076-1093, https://doi.org/10.1021/jf970655s . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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