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
The 3d structure may be viewed using Java or Javascript.
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
Permanent link for this species. Use this link for bookmarking this species for future reference.
Information on this page:
Other data available:
- Phase change data
- Mass spectrum (electron ionization)
Options:
- Switch to calorie-based units

Data at NIST subscription sites:

NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.

Gas Chromatography

Go To: Top, References, Notes

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

Kovats' RI, non-polar column, isothermal

View large format table.

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

View large format table.

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

Kovats' RI, polar column, isothermal

View large format table.

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

View large format table.

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

View large format table.

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

View large format table.

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

View large format table.

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

View large format table.

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

Go To: Top, Gas Chromatography, References

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
Customer support for NIST Standard Reference Data products.