Octanoic acid, hexyl ester

Formula: C₁₄H₂₈O₂
Molecular weight: 228.3709
IUPAC Standard InChI: InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3
IUPAC Standard InChIKey: PBGWNXWNCSSXCO-UHFFFAOYSA-N
CAS Registry Number: 1117-55-1
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: Hexyl caprylate; n-Hexyl caprylate; Hexyl octanoate; Hexyl octylate
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Other data available:
- 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, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-1	1566.	Takeoka, Buttery, et al., 1992	60. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; T_end: 210. C
Capillary	DB-1	1565.	Takeoka, Flath, et al., 1990	60. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; T_end: 210. C
Capillary	DB-1	1566.	Takeoka, Flath, et al., 1990	60. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; T_end: 210. C
Capillary	OV-101	1572.	Morales and Duque, 1987	He, 2. K/min; Column length: 25. m; Column diameter: 0.31 mm; T_start: 60. C; T_end: 200. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5	1584.	Javidnia, Miri, et al., 2005	He, 3. K/min; Column length: 30. m; Column diameter: 0.25 mm; T_start: 60. C; T_end: 260. C
Capillary	CP Sil 5 CB	1571.	Pino, Marbot, et al., 2002	50. m/0.32 mm/0.4 μm, He, 60. C @ 10. min, 3. K/min, 280. C @ 60. min
Capillary	CP Sil 5 CB	1571.	Pino and Marbot, 2001	50. m/0.32 mm/0.4 μm, He, 60. C @ 10. min, 3. K/min, 280. C @ 60. min
Capillary	DB-1	1555.	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

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

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5MS	1581.9	Andriamaharavo, 2014	30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)

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

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Column type	Active phase	I	Reference	Comment
Capillary	ZB-Wax	1804.	Ledauphin, Saint-Clair, et al., 2004	30. m/0.25 mm/0.15 μm, He, 35. C @ 5. min, 5. K/min, 220. C @ 10. min
Capillary	AT-Wax	1796.	Pino, Marbot, et al., 2002	60. m/0.32 mm/0.25 μm, He, 65. C @ 10. min, 2. K/min, 250. C @ 60. min
Capillary	AT-Wax	1796.	Pino and Marbot, 2001	60. m/0.32 mm/0.25 μm, He, 65. C @ 10. min, 2. K/min, 250. C @ 60. min

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-5	1580.	Fan and Qian, 2006	30. m/0.32 mm/1. μm, N2, 40. C @ 2. min, 6. K/min, 230. C @ 15. min
Capillary	DB-5	1579.	Fan and Qian, 2005	30. m/0.32 mm/0.25 μm, N2, 40. C @ 2. min, 4. K/min, 250. C @ 5. min
Capillary	RSL-200	1566.	Jirovetz, Smith, et al., 2002	30. m/0.25 mm/0.25 μm, H2, 40. C @ 2. min, 6. K/min, 280. C @ 10. min
Capillary	Ultra-1	1565.	Okumura, 1991	25. m/0.32 mm/0.25 μm, He, 3. K/min; T_start: 80. C; T_end: 260. C
Capillary	DB-1	1565.	Shiota, 1991	60. m/0.25 mm/0.25 μm, He, 3. K/min; T_start: 50. C; T_end: 240. C
Capillary	DB-1	1567.	Shiota, 1991	60. m/0.25 mm/0.25 μm, He, 3. K/min; T_start: 50. C; T_end: 240. C
Capillary	OV-1	1565.	Wahab, Aboutabl, et al., 1987	60. m/0.50 mm/1.2 μm, Helium, 2. K/min; T_start: 40. 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	Polydimethyl siloxane with 5 % Ph groups	1582.	Robinson, Adams, et al., 2012	Program: not specified
Capillary	Polydimethyl siloxane with 5 % Ph groups	1584.	Robinson, Adams, et al., 2012	Program: not specified
Capillary	DB-5	1579.	Hamm, Bleton, et al., 2005	30. m/0.25 mm/0.25 μm, He; Program: 40C(1min) => 9C/min => 130C => 2C/min => 230C
Capillary	SE-30	1564.	Vinogradov, 2004	Program: not specified
Capillary	OV-101	1564.	Morales and Duque, 1987	He; Column length: 25. m; Column diameter: 0.31 mm; Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1803.	Fan and Qian, 2006	30. m/0.32 mm/0.25 μm, N2, 40. C @ 2. min, 6. K/min, 230. C @ 15. min
Capillary	Carbowax 20M	1793.	Mihara, Tateba, et al., 1988	N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; T_start: 80. C; T_end: 200. C
Capillary	Carbowax 20M	1795.	Mihara, Tateba, et al., 1988	N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; T_start: 80. C; T_end: 200. C
Capillary	Carbowax 20M	1793.	Mihara, Tateba, et al., 1987	N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; T_start: 80. C; T_end: 200. C
Capillary	Carbowax 20M	1795.	Mihara, Tateba, et al., 1987	N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; T_start: 80. C; T_end: 200. C

Normal alkane RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	HP-Innowax	1800.	Quijano and Pino, 2006	60. m/0.25 mm/0.25 μm, Nitrogen; Program: 50 0C (4 min) -> 40 0C 4 0C/min -> 220 0C
Capillary	Carbowax 20M	1805.	Vinogradov, 2004	Program: not specified

References

Go To: Top, Gas Chromatography, Notes

Takeoka, Buttery, et al., 1992
Takeoka, G.R.; Buttery, R.G.; Flath, R.A., Volatile constituents of Asian pear (Pyrus serotina), J. Agric. Food Chem., 1992, 40, 10, 1925-1929, https://doi.org/10.1021/jf00022a040 . [all data]

Takeoka, Flath, et al., 1990
Takeoka, G.R.; Flath, R.A.; Mon, T.R.; Teranishi, R.; Guentert, M., Volatile Constituents of Apricot (Prunus armeniaca), J. Agric. Food Chem., 1990, 38, 2, 471-477, https://doi.org/10.1021/jf00092a031 . [all data]

Morales and Duque, 1987
Morales, A.L.; Duque, C., Aroma constituents of the fruit of the moutain papaya (Carica pubescens) from Colombia, J. Agric. Food Chem., 1987, 35, 4, 538-540, https://doi.org/10.1021/jf00076a024 . [all data]

Javidnia, Miri, et al., 2005
Javidnia, K.; Miri, R.; Jamalian, A., Composition of the essential oil of Salvia macrosiphon Boiss. from Iran, Flavour Fragr. J., 2005, 20, 5, 542-543, https://doi.org/10.1002/ffj.1468 . [all data]

Pino, Marbot, et al., 2002
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]

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]

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]

Andriamaharavo, 2014
Andriamaharavo, N.R., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]

Ledauphin, Saint-Clair, et al., 2004
Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 2004, 52, 16, 5124-5134, https://doi.org/10.1021/jf040052y . [all data]

Fan and Qian, 2006
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]

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]

Jirovetz, Smith, et al., 2002
Jirovetz, L.; Smith, D.; Buchbauer, G., Aroma compound analysis of Eruca sativa (Brassicaceae) SPME headspace leaf samples using GC, GC-MS, and olfactometry, J. Agric. Food Chem., 2002, 50, 16, 4643-4646, https://doi.org/10.1021/jf020129n . [all data]

Okumura, 1991
Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1991, 1, 2, 333-358, https://doi.org/10.5985/jec.1.333 . [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]

Wahab, Aboutabl, et al., 1987
Wahab, S.M.A.; Aboutabl, E.A.; El-Zalabani, S.M.; DePooter, H.L.; Al-Fallaha, B., The essential oil of olibanum, Planta Medica, 1987, 53, 04, 382-384, https://doi.org/10.1055/s-2006-962745 . [all data]

Robinson, Adams, et al., 2012
Robinson, A.L.; Adams, D.O.; Boss, P.K.; Heymann, H.; Solomon, P.S.; Trengove, R.D., Influence of geographic origine on the sensory characteristics and wine composition of Vitus viniferas cv. Cabernet Sauvignon wines from Australia (Supplemental data), Am. J. Enol. Vitic., 2012, 64, 4, 467-476, https://doi.org/10.5344/ajev.2012.12023 . [all data]

Hamm, Bleton, et al., 2005
Hamm, S.; Bleton, J.; Connan, J.; Tchapla, A., A chemical investigation by headspace SPME and GC-MS of volatile and semi-volatile terpenes in various olibanum samples, Phytochemistry, 2005, 66, 12, 1499-1514, https://doi.org/10.1016/j.phytochem.2005.04.025 . [all data]

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

Mihara, Tateba, et al., 1988
Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K., The volatile components of Chinese quince (Pseudocydonia sinensis Schneid) in Flavors and Fragrances: A World Perspective. Proceedings of the 10th International Congress of Essential Oils, Fragrances and Flavors, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s)., Elsevier, New York, 1988, 537-550. [all data]

Mihara, Tateba, et al., 1987
Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K., Volatile components of Chinese quince (Pseudocydonia sinensis Schneid), J. Agric. Food Chem., 1987, 35, 4, 532-537, https://doi.org/10.1021/jf00076a023 . [all data]

Quijano and Pino, 2006
Quijano, C.E.; Pino, J.A., Changes in volatile constituents during the ripening of cocona (Solanum sessiliflorum Dunal) fruit, Revista CENIC Ciencias Quimicas, 2006, 37, 3, 133-136. [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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