Acetic acid, hexyl ester

Formula: C₈H₁₆O₂
Molecular weight: 144.2114
IUPAC Standard InChI: InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3
IUPAC Standard InChIKey: AOGQPLXWSUTHQB-UHFFFAOYSA-N
CAS Registry Number: 142-92-7
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.
Isotopologues:
- hexyl-d3 acetate
Other names: n-Hexyl acetate; Hexyl acetate; Hexyl ethanoate; 1-Hexyl acetate; Acetic acid n-hexyl ester; n-Hexyl ethanoate; Hexyl alcohol, acetate; Hexylester kyseliny octove; Hexyl ester of acetic acid; NSC 7323; FEMA No. 2565
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Normal alkane RI, non-polar column, temperature ramp

Go To: Top, References, Notes

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

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-1	DB-5	DB-5	HP-5 MS	HP-5
Column length (m)	50.	30.	30.	30.	30.
Carrier gas	Helium	Helium	Helium	Helium	Hydrogen
Substrate
Column diameter (mm)	0.32	0.32	0.32	0.32	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	60.	50.	35.	50.	70.
T_end (C)	250.	300.	200.	240.	290.
Heat rate (K/min)	8.	4.	2.	4.	5.
Initial hold (min)		4.		2.
Final hold (min)		5.		10.
I	996.	1016.	1007.	1011.	1013.
Reference	Misharina T., 2011	Osorio, Carriazo, et al., 2011	Pattiram, Lasekan, et al., 2011	Pino, Marquez, et al., 2010	Radulovic, Dordevic, et al., 2010
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	ZB-5	HP-5 MS	DB-5 MS	DB-1	HP-5
Column length (m)	30.	30.	30.	30.	10.
Carrier gas	Helium	Helium	Helium	He	Helium
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.10
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.40
T_start (C)	60.	40.	40.	30.	40.
T_end (C)	230.	250.	250.	210.	280.
Heat rate (K/min)	10.	4.	4.	5.	20.
Initial hold (min)	2.	2.	2.		1.
Final hold (min)	10.	5.	2.		1.
I	1014.	1017.	1016.	991.	1014.
Reference	Alagarmalai, Nestel, et al., 2009	Raffo, Kelderer, et al., 2009	Su, Wang, et al., 2009	Kumazawa, Itobe, et al., 2008	Mildner-Szkudlarz and Jelen, 2008
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	HP-101	DB-5	HP-1	Ultra-2
Column length (m)	60.	25.	30.	50.	25.
Carrier gas	Helium	He	He	N2	H2
Substrate
Column diameter (mm)	0.32	0.2	0.32	0.2	0.25
Phase thickness (μm)	1.0	0.2	0.25	0.33	0.33
T_start (C)	35.	70.	40.	60.	40.
T_end (C)	240.	200.	250.	250.	280.
Heat rate (K/min)	15.	3.	4.	2.	3.
Initial hold (min)	7.	2.	2.		2.
Final hold (min)	10.		5.	20.	10.
I	1014.	983.	1015.	997.	1019.
Reference	Gogus, Ozel, et al., 2007	Jerkovic, Mastelic, et al., 2007	Xu, Fan, et al., 2007	Berlioz, Cordella, et al., 2006	Ceva-Antunes, Bizzo, et al., 2006
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-1	DB-5	DB-5	HP-5	DB-1
Column length (m)	60.	30.	30.	30.	60.
Carrier gas	Nitrogen	He	N2	He
Substrate
Column diameter (mm)	0.25	0.32	0.32	0.25	0.25
Phase thickness (μm)		1.	1.	0.25	0.25
T_start (C)	40.	40.	40.	50.	60.
T_end (C)	200.	250.	230.	300.	250.
Heat rate (K/min)	2.	4.	6.	5.	5.
Initial hold (min)	1.	2.	2.	5.
Final hold (min)	9.	15.	15.	5.	10.
I	993.	1015.	1017.	1014.	992.
Reference	Chen, Sheu, et al., 2006	Fan and Qian, 2006	Fan and Qian, 2006, 2	Figuérédo, Cabassu, et al., 2006	Hadian, Sonboli, et al., 2006
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5	HP-5	DB-1	RTX-5Sil	CP Sil 5 CB
Column length (m)	30.	30.	60.	30.	30.
Carrier gas	He	H2	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	35.	50.	60.	45.	40.
T_end (C)	200.	280.	250.	200.	220.
Heat rate (K/min)	3.	4.	5.	3.	4.
Initial hold (min)	5.	2.		5.	1.
Final hold (min)		10.
I	1008.	1008.	995.	1015.	1009.
Reference	Isidorov, Purzynska, et al., 2006	Pino, Sauri-Duch, et al., 2006	Fakhari, Salehi, et al., 2005	Holland, Larkov, et al., 2005	Rohloff and Bones, 2005
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-1	HP-1	SE-54	HP-5	SPB-5
Column length (m)	50.	30.	30.	25.	30.
Carrier gas	N2	He	N2	He	He
Substrate
Column diameter (mm)	0.2	0.25	0.25	0.2	0.32
Phase thickness (μm)	0.33	0.33	0.25	0.33	0.25
T_start (C)	60.	40.	40.	40.	40.
T_end (C)	250.	260.	200.	190.	220.
Heat rate (K/min)	2.	2.	5.	4.	5.
Initial hold (min)		5.	4.		1.
Final hold (min)	20.	20.	10.	5.	20.
I	988.	1009.	1020.	999.	1015.
Reference	Cavalli, Fernandez, et al., 2004	Senatore, Napolitano, et al., 2004	Tura, Prenzler, et al., 2004	Azodanlou, Darbellay, et al., 2003	Ledauphin, Guichard, et al., 2003
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5MS	MDN-5	HP-1	SPB-1	SPB-1
Column length (m)	30.	30.	50.	30.	30.
Carrier gas	He	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.2	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.5	0.25	0.25
T_start (C)	60.	40.	60.	40.	40.
T_end (C)	240.	280.	220.	200.	200.
Heat rate (K/min)	3.	20.	2.	3.	3.
Initial hold (min)		1.		10.	10.
Final hold (min)		1.	40.
I	1012.	1014.	986.	997.	999.
Reference	Maia, Taveira, et al., 2003	Mildner-Szkudlarz, Jelen, et al., 2003	Valette, Fernandez, et al., 2003	Vichi, Castellote, et al., 2003	Vichi, Pizzale, et al., 2003
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5MS	OV-101	SPB-5	HP-1	CP Sil 5 CB
Column length (m)	30.	50.	60.	25.	25.
Carrier gas	He	N2	He	H2	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.32	0.25
Phase thickness (μm)	0.25		0.25	0.17
T_start (C)	60.	80.	70.	40.	50.
T_end (C)	240.	200.	240.	260.	230.
Heat rate (K/min)	3.	2.	5.	3.	3.
Initial hold (min)			8.	5.
Final hold (min)			20.
I	1007.	991.	1017.	1002.	1008.
Reference	Maia, Zoghbi, et al., 2002	Yang, 2001	Kim, Kim, et al., 2000	Lopes, Koketsu, et al., 1999	Oyedeji, Olawore, et al., 1999
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	Ultra-2	DB-5MS	HP-1	SPB-1	HP-5
Column length (m)	25.	30.	25.	50.
Carrier gas		He		He
Substrate
Column diameter (mm)	0.2	0.25	0.32	0.2
Phase thickness (μm)		0.25		0.33
T_start (C)	40.	60.	35.	40.	35.
T_end (C)	300.	240.	250.	200.	200.
Heat rate (K/min)	5.	3.	4.	3.	6.
Initial hold (min)	4.			3.	2.
Final hold (min)				30.
I	1009.	1007.	994.	1005.	1012.
Reference	Quiroz, Fuentes-Contreras, et al., 1999	Zoghbi, Andrade, et al., 1999	Ong, Acree, et al., 1998	Wong and Lai, 1996	Larsen and Frisvad, 1995
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5 MS	DB-5	DB-1	DB-1	DB-1
Column length (m)	30.	60.	30.	30.	30.
Carrier gas	Helium	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.25
Phase thickness (μm)		0.25	0.25	0.25	0.25
T_start (C)	50.	40.	50.	50.	50.
T_end (C)	250.	200.	240.	240.	240.
Heat rate (K/min)	4.	3.	3.	3.	5.
Initial hold (min)		2.	5.	5.	3.
Final hold (min)
I	1010.	1000.	992.	995.	991.
Reference	Gomez and Ledbetter, 1994	Shimoda, Shibamoto, et al., 1993	Shiota, 1993	Shiota, 1993	Shiota, 1993
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-1	OV-101	OV-101	OV-101	OV-101
Column length (m)	30.	50.	50.	50.	50.
Carrier gas	He				N2
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.28	0.25
Phase thickness (μm)	0.25
T_start (C)	50.	80.	80.	80.	80.
T_end (C)	240.	200.	200.	200.	200.
Heat rate (K/min)	5.	2.	2.	2.	2.
Initial hold (min)	3.
Final hold (min)
I	995.	991.	993.	1012.	992.
Reference	Shiota, 1993	Tamura, Yang, et al., 1993	Tamura, Yang, et al., 1993	Anker, Jurs, et al., 1990	Sugisawa, Yamamoto, et al., 1989
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	OV-101	OV-101	DB-1	OV-101	OV-101
Column length (m)	50.	50.	60.	50.	50.
Carrier gas	N2	N2	He	Helium	Helium
Substrate
Column diameter (mm)	0.25	0.25	0.315	0.25	0.25
Phase thickness (μm)			0.25
T_start (C)	80.	80.	50.	40.	40.
T_end (C)	200.	200.	250.	200.	200.
Heat rate (K/min)	2.	2.	4.	2.	5.
Initial hold (min)				0.	0.
Final hold (min)				0.	0.
I	989.	992.	994.	988.	990.
Reference	Sugisawa, Yang, et al., 1989	Sugisawa, Yang, et al., 1989	Engel, Flath, et al., 1988	Tkachenko and Zenkevich, 1987	Tkachenko and Zenkevich, 1987
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	OV-1	DB-1	DB-1	OV-101	SP 2100
Column length (m)	60.	50.	50.	50.	40.
Carrier gas	Helium			He	Helium
Substrate
Column diameter (mm)	0.50	0.32	0.32	0.31	0.20
Phase thickness (μm)	1.2
T_start (C)	40.	0.	50.	0.	40.
T_end (C)	220.	250.	250.	225.	200.
Heat rate (K/min)	2.	3.	3.	3.	10.
Initial hold (min)				1.
Final hold (min)
I	1002.	997.	997.	995.	997.
Reference	Wahab, Aboutabl, et al., 1987	Habu, Flath, et al., 1985	Habu, Flath, et al., 1985	del Rosario, de Lumen, et al., 1984	Labropoulos, Palmer, et al., 1982
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary
Active phase	SE-30	OV-1
Column length (m)	200.	183.
Carrier gas	N2	N2
Substrate
Column diameter (mm)	0.6	0.762
Phase thickness (μm)
T_start (C)	20.	0.
T_end (C)	220.	230.
Heat rate (K/min)	2.	1.
Initial hold (min)
Final hold (min)
I	996.	998.
Reference	Dirinck, de Pooter, et al., 1981	Schreyen, Dirinck, et al., 1979
Comment	MSDC-RI	MSDC-RI

References

Go To: Top, Normal alkane RI, non-polar column, temperature ramp, Notes

Misharina T., 2011
Misharina T., Headspace analysis of aroma compounds using porous adsorbents, Chemistry Chem. Technol., 2011, 5, 3, 347-354. [all data]

Osorio, Carriazo, et al., 2011
Osorio, C.; Carriazo, J.G.; Barbosa, H., Thermal and structural study of Guava (Psidium guajava L.) powders obtained by two dehydration methods, Quim. Nova, 2011, 34, 4, 636-640, https://doi.org/10.1590/S0100-40422011000400016 . [all data]

Pattiram, Lasekan, et al., 2011
Pattiram, P.D.; Lasekan, O.; Tan, C.P.; Zaidul, I.S.M., Identification of the aroma-active constituents of the essential oils of Water Dropwort (Oenanthe javanica) and Kacip Fatimah (Labisia pumilia), Int. Food Res. J., 2011, 18, 3, 1021-1026. [all data]

Pino, Marquez, et al., 2010
Pino, J.A.; Marquez, E.; Quijano, C.E.; Castro, D., Volatile compounds in noni (Morinda citrifolia L.) at two ripening stages, Ciencia e Technologia de Alimentos, 2010, 30, 1, 183-187, https://doi.org/10.1590/S0101-20612010000100028 . [all data]

Radulovic, Dordevic, et al., 2010
Radulovic, N.S.; Dordevic, N.D.; Palic, R.M., Volatiles of Pleurospermum austriacum (L.) Hoffm. (Apiaceae), J. Serbian Chem. Soc., 2010, 75, 12, 1-11, https://doi.org/10.2298/JSC100323127R . [all data]

Alagarmalai, Nestel, et al., 2009
Alagarmalai, J.; Nestel, D.; Dragusgich, D.; Nemny-Lavy, E.; Anshelevich, L.; Zada, A.; Soroker, V., Identification of host attactants for the Ethiopian fruit fly, Dacus ciliatus Loew, J. Chem. Ecol., 2009, 35, 5, 542-551, https://doi.org/10.1007/s10886-009-9636-2 . [all data]

Raffo, Kelderer, et al., 2009
Raffo, A.; Kelderer, M.; Paoletti, F.; Zanella, A., Impact of innovative controlled atmosphere storage technologies and postharvest treatment on volatile compound production in Cv. Pinova apples, J. Agric. Food Chem., 2009, 57, 3, 915-923, https://doi.org/10.1021/jf802054y . [all data]

Su, Wang, et al., 2009
Su, Y.; Wang, C.; Yinlong, G., Analysis of volatile compounds from Mentha hapioealyx Briq. by GC-MS based on accurate mass measurements and retention indices, Acta Chem. Sinica, 2009, 67, 6, 546-554. [all data]

Kumazawa, Itobe, et al., 2008
Kumazawa, K.; Itobe, T.; Nishimura, O.; Hamaguchi, T., A new approach to estimate the in-mouth release characteristics of odorants in chewing gum, Food Science and Technology Research, 2008, 14, 3, 269-276, https://doi.org/10.3136/fstr.14.269 . [all data]

Mildner-Szkudlarz and Jelen, 2008
Mildner-Szkudlarz, S.; Jelen, H.H., The potential of different techniques for volatile compounds analysis coupled with PCA for the detection of the adulteration of olive oil with hazelnut oil, Food Chem., 2008, 110, 3, 751-761, https://doi.org/10.1016/j.foodchem.2008.02.053 . [all data]

Gogus, Ozel, et al., 2007
Gogus, F.; Ozel, M.Z.; Lewis, A.C., The Effect of Various Drying Techniques on Apricot Volatiles Analysed Using Direct Desorption-GC-TOF/MS, Talanta, 2007, 73, 2, 321-325, https://doi.org/10.1016/j.talanta.2007.03.048 . [all data]

Jerkovic, Mastelic, et al., 2007
Jerkovic, I.; Mastelic, J.; Marijanovic, Z., Bound volatile compounds and essential oil from the fruit of Maclura pomifera (Raf.) Schneid. (osage orange), Flavour Fragr. J., 2007, 22, 1, 84-88, https://doi.org/10.1002/ffj.1763 . [all data]

Xu, Fan, et al., 2007
Xu, Y.; Fan, W.; Qian, M.C., Characterization of Aroma Compounds in Apple Cider Using Solvent-Assisted Flavor Evaporation and Headspace Solid-Phase Microextraction, J. Agric. Food Chem., 2007, 55, 8, 3051-3057, https://doi.org/10.1021/jf0631732 . [all data]

Berlioz, Cordella, et al., 2006
Berlioz, B.; Cordella, C.; Cavalli, J.-F.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Fernandez, X., Comparison of the amounts of volatile compounds in French protected designation of origin virgin olive oils, J. Agric. Food Chem., 2006, 54, 26, 10092-10101, https://doi.org/10.1021/jf061796+ . [all data]

Ceva-Antunes, Bizzo, et al., 2006
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Chen, Sheu, et al., 2006
Chen, H.-C.; Sheu, M.-J.; Wu, C.-M., Characterization of Volatiles in Guava (Psidium guajava L. cv. Chung-Shan-Yueh-Pa) Fruit from Taiwan, J. Food Drug. Anal., 2006, 14, 4, 398-402. [all data]

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Fakhari, Salehi, et al., 2005
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Rohloff, J.; Bones, A.M., Volatile profiling of Arabidopsis thaliana - Putative olfactory compounds in plant communication, Phytochemistry, 2005, 66, 16, 1941-1955, https://doi.org/10.1016/j.phytochem.2005.06.021 . [all data]

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Senatore, Napolitano, et al., 2004
Senatore, F.; Napolitano, F.; Mohamed, M.A.-H.; Harris, P.J.C.; MnKeni, P.N.S.; Henderson, J., Antibacterial activity of Tagetes minuta L. (Asteraceae) essential oil with different chemical composition, Flavour Fragr. J., 2004, 19, 6, 574-578, https://doi.org/10.1002/ffj.1358 . [all data]

Tura, Prenzler, et al., 2004
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Azodanlou, Darbellay, et al., 2003
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Notes

Go To: Top, Normal alkane RI, non-polar column, temperature ramp, References

Symbols used in this document:

T_end Final temperature

T_start Initial temperature
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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