Acetic acid, butyl ester

Formula: C₆H₁₂O₂
Molecular weight: 116.1583
IUPAC Standard InChI: InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
IUPAC Standard InChIKey: DKPFZGUDAPQIHT-UHFFFAOYSA-N
CAS Registry Number: 123-86-4
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:
- butyl-d3 acetate
Other names: n-Butyl acetate; Butyl acetate; Butyl ethanoate; 1-Butyl acetate; CH3COO(CH2)3CH3; Acetic acid n-butyl ester; n-Butyl ethanoate; Acetate de butyle; Butile(acetati di); Butylacetat; Butylacetaten; Butyle (acetate de); Butylester kyseliny octove; Butyl ester of acetic acid; 1-Acetoxybutane; 1-Butanol, acetate; Butyl ester, acetic acid; NSC 9298; Butile; Butyle; UN 1123
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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	HP-5 MS	HP-5 MS	DB-5	RTX-5	HP-5
Column length (m)	30.	30.	60.	10.	25.
Carrier gas	Helium	Helium	Helium	He
Substrate
Column diameter (mm)	0.32	0.25	0.32	0.18	0.2
Phase thickness (μm)	0.25	0.25	1.0	0.2	0.32
T_start (C)	50.	40.	35.	40.	40.
T_end (C)	240.	250.	240.	275.	250.
Heat rate (K/min)	4.	4.	15.	50.	5.
Initial hold (min)	2.	2.	7.	0.5	1.
Final hold (min)	10.	5.	10.	0.5
I	809.	786.	816.	815.	817.
Reference	Pino, Marquez, et al., 2010	Raffo, Kelderer, et al., 2009	Gogus, Ozel, et al., 2007	Setkova, Risticevic, et al., 2007	Tapia, Perich, et al., 2007
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5	DB-5	HP-5	DB-5	BPX-5
Column length (m)	25.	30.	30.	30.	25.
Carrier gas		He	He	He	He
Substrate
Column diameter (mm)	0.2	0.32	0.25	0.25	0.22
Phase thickness (μm)	0.32	0.25	0.25	0.25	0.25
T_start (C)	40.	40.	35.	40.	50.
T_end (C)	250.	250.	200.	250.	320.
Heat rate (K/min)	5.	4.	3.	4.	5.
Initial hold (min)	1.	2.	5.	2.	5.
Final hold (min)		5.		10.
I	828.	810.	820.	819.	829.
Reference	Tapia, Perich, et al., 2007	Xu, Fan, et al., 2007	Isidorov, Purzynska, et al., 2006	Shen X., Gao Y., et al., 2006	Dickschat, Martens, et al., 2005
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	RTX-5Sil	HP-5	HP-5	HP-5
Column length (m)	30.	30.	60.	30.	30.
Carrier gas	N2	He	He	Helium	Helium
Substrate
Column diameter (mm)	0.32	0.25	0.32	0.32	0.32
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	40.	45.	30.	40.	40.
T_end (C)	250.	200.	260.	250.	250.
Heat rate (K/min)	4.	3.	2.	5.	5.
Initial hold (min)	2.	5.	2.	2.	2.
Final hold (min)	5.		28.	5.	5.
I	812.	815.	817.0	812.	812.
Reference	Fan and Qian, 2005	Holland, Larkov, et al., 2005	Leffingwell and Alford, 2005	N/A	N/A
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5	HP-5	ZB-1	BPX-5	HP-5
Column length (m)	30.	25.	30.		30.
Carrier gas	Helium	He	N2
Substrate
Column diameter (mm)	0.32	0.2	0.25		0.25
Phase thickness (μm)	0.25	0.33	0.25
T_start (C)	40.	40.	45.	40.	50.
T_end (C)	250.	190.	230.	260.	200.
Heat rate (K/min)	5.	4.	3.	5.	3.
Initial hold (min)	2.
Final hold (min)	5.	5.
I	812.	800.	810.	823.	815.
Reference	N/A	Azodanlou, Darbellay, et al., 2003	Mierendorff, Stahl-Biskup, et al., 2003	Diaz and Kite, 2002	Isidorov and Jdanova, 2002
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	RSL-200	DB-5	BP-1	SPB-5	DB-5
Column length (m)	30.	30.	50.	60.	60.
Carrier gas	H2	H2	He	He	Hydrogen or helium (He2 wrote in original paper)
Substrate
Column diameter (mm)	0.32	0.25	0.22	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.75	0.25	0.30
T_start (C)	40.	60.	50.	70.	60.
T_end (C)	280.	285.	200.	240.	285.
Heat rate (K/min)	6.	3.	5.	5.	4.3
Initial hold (min)	5.			8.
Final hold (min)	5.			20.
I	795.	813.	795.	808.	807.
Reference	Ngassoum, Jirovetz, et al., 2001	Santos-Gomes and Fernandes-Ferreira, 2001	Health Safety Executive, 2000	Kim, Kim, et al., 2000	Simic, Andjelkovic, et al., 2000
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	OV-101	HP-5	Optima 1	HP-1	HP-5
Column length (m)	50.	25.	25.	25.
Carrier gas	Nitrogen		Helium
Substrate
Column diameter (mm)	0.25	0.20	0.20	0.32
Phase thickness (μm)		0.33	0.25
T_start (C)	40.	50.	50.	35.	35.
T_end (C)	200.	180.	200.	250.	200.
Heat rate (K/min)	2.	5.	3.	4.	6.
Initial hold (min)	10.	3.			2.
Final hold (min)
I	796.	823.	799.	798.	812.
Reference	Tamura, Boonbumrung, et al., 2000	Jung, Wichmann, et al., 1999	Fons, Rapior, et al., 1998	Ong, Acree, et al., 1998	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-1	DB-1	DB-1	DB-1
Column length (m)	30.	30.	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.	50.	50.	50.	50.
T_end (C)	250.	240.	240.	240.	240.
Heat rate (K/min)	4.	3.	3.	5.	5.
Initial hold (min)		5.	5.	3.	3.
Final hold (min)
I	813.	789.	794.	786.	794.
Reference	Gomez and Ledbetter, 1994	Shiota, 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	DB-1	DB-5	OV-101	OV-101
Column length (m)	30.	30.	60.	50.	50.
Carrier gas	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.32	0.28
Phase thickness (μm)	1.0	1.0		0.5
T_start (C)	40.	40.	40.	50.	80.
T_end (C)	250.	250.	160.	250.	200.
Heat rate (K/min)	3.	3.	2.	4.	2.
Initial hold (min)			5.
Final hold (min)	30.	30.
I	793.	798.	818.	800.	793.
Reference	Peppard, 1992	Peppard, 1992	Macku and Shibamoto, 1991	Misharina, Golovnya, et al., 1991	Anker, Jurs, et al., 1990
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	OV-101	SP 2100
Column length (m)	50.	50.	50.	50.	40.
Carrier gas	H2	H2		He	Helium
Substrate
Column diameter (mm)	0.3	0.3	0.32	0.31	0.20
Phase thickness (μm)
T_start (C)	80.	80.	0.	0.	40.
T_end (C)	250.	250.	250.	225.	200.
Heat rate (K/min)	16.	16.	3.	3.	10.
Initial hold (min)				1.
Final hold (min)
I	793.	814.	798.	800.	797.
Reference	Spadone, Takeoka, et al., 1990	Spadone, Takeoka, et al., 1990	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	Capillary
Active phase	SE-30	SE-30	OV-1
Column length (m)	200.		183.
Carrier gas	N2	Helium	N2
Substrate
Column diameter (mm)	0.6		0.762
Phase thickness (μm)
T_start (C)	20.	70.	0.
T_end (C)	220.	170.	230.
Heat rate (K/min)	2.	2.	1.
Initial hold (min)
Final hold (min)
I	796.	808.	800.
Reference	Dirinck, de Pooter, et al., 1981	Alves and Jennings, 1979	Schreyen, Dirinck, et al., 1979
Comment	MSDC-RI	MSDC-RI	MSDC-RI

References

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

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]

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]

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]

Setkova, Risticevic, et al., 2007
Setkova, L.; Risticevic, S.; Pawliszyn, J., Rapid headspace solid-phase microextraction-gas chromatographic?time-of-flight mass spectrometric method for qualitative profiling of ice wine volatile fraction II: Classification of Canadian and Czech ice wines using statistical evaluation of the data, J. Chromatogr. A, 2007, 1147, 2, 224-240, https://doi.org/10.1016/j.chroma.2007.02.052 . [all data]

Tapia, Perich, et al., 2007
Tapia, T.; Perich, F.; Pardo, F.; Palma, G.; Quiroz, A., Identification of volatiles from differently aged red clover (Trifolium pratense) root extracts and behavioural responses of clover root borer (Hylastinus obscurus) (Marsham) (Coleoptera: Scolytidae) to them, Biochem. Syst. Ecol., 2007, 35, 2, 61-67, https://doi.org/10.1016/j.bse.2006.05.020 . [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]

Isidorov, Purzynska, et al., 2006
Isidorov, V.; Purzynska, A.; Modzelewska, A.; Serowiecka, M., Distribution coefficients of aliphatic alcohols, carbonyl compounds and esters between air and Carboxen/polydimethylsiloxane fiber coating, Anal. Chim. Acta., 2006, 560, 1-2, 103-109, https://doi.org/10.1016/j.aca.2005.12.043 . [all data]

Shen X., Gao Y., et al., 2006
Shen X.; Gao Y.; Su Q.D., Constituents of the essential oil of Rhizoma polygonati, Flavour Fragr. J., 2006, 21, 3, 556-558, https://doi.org/10.1002/ffj.1666 . [all data]

Dickschat, Martens, et al., 2005
Dickschat, J.S.; Martens, T.; Brinkhoff, T.; Simon, M.; Schulz, S., Volatiles released by a Streptomyces species isolated from the North Sea, Chemistry and Biodiversity, 2005, 2, 7, 837-865, https://doi.org/10.1002/cbdv.200590062 . [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]

Holland, Larkov, et al., 2005
Holland, D.; Larkov, O.; Bar-Ya'akov, I.; Bar, E.; Zax, A.; Brandeis, E.; Ravid, U.; Lewinsohn, E., Developmental and varietal differences in volatile ester formation and acetyl-CoA: alcohol acetyl transferase activities in apple (Malus domestica Borkh.) fruit, J. Agric. Food Chem., 2005, 53, 18, 7198-7203, https://doi.org/10.1021/jf050519k . [all data]

Leffingwell and Alford, 2005
Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 2005, 4, 2, 899-915. [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]

Mierendorff, Stahl-Biskup, et al., 2003
Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A., Composition of commercial Cape chamomile oil (Eriocephalus punctulatus), Flavour Fragr. J., 2003, 18, 6, 510-514, https://doi.org/10.1002/ffj.1259 . [all data]

Diaz and Kite, 2002
Diaz, A.; Kite, G.C., A comparison of the pollination ecology of Arum maculatum and A. italicum in England, Watsonia, 2002, 24, 171-181. [all data]

Isidorov and Jdanova, 2002
Isidorov, V.; Jdanova, M., Volatile organic compounds from leaves litter, Chemosphere, 2002, 48, 9, 975-979, https://doi.org/10.1016/S0045-6535(02)00074-7 . [all data]

Ngassoum, Jirovetz, et al., 2001
Ngassoum, M.B.; Jirovetz, L.; Buchbauer, G., SPME/GC/MS analysis of headspace aroma compounds of the Cameroonian fruit Tetrapleura tetraptera (Thonn.) Taub., Eur. Food Res. Technol., 2001, 213, 1, 18-21, https://doi.org/10.1007/s002170100330 . [all data]

Santos-Gomes and Fernandes-Ferreira, 2001
Santos-Gomes, P.C.; Fernandes-Ferreira, M., Organ- and season-dependent variation in the essential oil composition of Salvia officinalis L. cultivated at two different sites, J. Agric. Food Chem., 2001, 49, 6, 2908-2916, https://doi.org/10.1021/jf001102b . [all data]

Health Safety Executive, 2000
Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24, retrieved from http://www.hse.gov.uk/pubns/mdhs/pdfs/mdhs96.pdf. [all data]

Kim, Kim, et al., 2000
Kim, H.-J.; Kim, K.; Kim, N.-S.; Lee, D.-S., Determination of floral fragrances of Rosa hybrida using solid-phase trapping-solvent extraction and gas chromatography-mass spectrometry, J. Chromatogr. A, 2000, 902, 2, 389-404, https://doi.org/10.1016/S0021-9673(00)00863-3 . [all data]

Simic, Andjelkovic, et al., 2000
Simic, N.; Andjelkovic, S.; Palic, R.; Vajs, V.; Milosavljevic, S., Volatile constituents of Achillea serbica Nym., Flavour Fragr. J., 2000, 15, 3, 141-143, https://doi.org/10.1002/1099-1026(200005/06)15:3<141::AID-FFJ881>3.0.CO;2-O . [all data]

Tamura, Boonbumrung, et al., 2000
Tamura, H.; Boonbumrung, S.; Yoshizawa, T.; Varanyanond, W., Volatile components of the essential oil in the pulp of four yellow mangoes (Mangifera indica L.) in Thailand, Food Sci. Technol. Res., 2000, 6, 1, 68-73, https://doi.org/10.3136/fstr.6.68 . [all data]

Jung, Wichmann, et al., 1999
Jung, A.; Wichmann, K.-H.; Kolb, M., VOC emission of polymeric packaging materials, LaborPraxis, 1999, 23, 9, 20-22. [all data]

Fons, Rapior, et al., 1998
Fons, F.; Rapior, S.; Gargadennec, A.; Andary, C.; Bessiere, J.-M., Volatile components of Plantago lanceolata (Plantaginaceae), Acta bot. Gallica, 1998, 145, 4, 265-269, https://doi.org/10.1080/12538078.1998.10516306 . [all data]

Ong, Acree, et al., 1998
Ong, P.K.C.; Acree, T.E.; Lavin, E.H., Characterization of volatiles in rambutan fruit (Nephelium lappaceum L.), J. Agric. Food Chem., 1998, 46, 2, 611-615, https://doi.org/10.1021/jf970665t . [all data]

Larsen and Frisvad, 1995
Larsen, T.O.; Frisvad, J.C., Characterization of volatile metabolites from 47 Penicillium taxa, Mycol. Res., 1995, 99, 10, 1153-1166, https://doi.org/10.1016/S0953-7562(09)80271-2 . [all data]

Gomez and Ledbetter, 1994
Gomez, E.; Ledbetter, C.A., Comparative study of the aromatic profiles of two different plum species: Prunus salicina Lindl and Prunus simonii L., J. Sci. Food Agric., 1994, 65, 1, 111-115, https://doi.org/10.1002/jsfa.2740650116 . [all data]

Shiota, 1993
Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 1993, 41, 11, 2056-2062, https://doi.org/10.1021/jf00035a046 . [all data]

Peppard, 1992
Peppard, T.L., Volatile flavor constituents of Monstera deliciosa, J. Agric. Food Chem., 1992, 40, 2, 257-262, https://doi.org/10.1021/jf00014a018 . [all data]

Macku and Shibamoto, 1991
Macku, C.; Shibamoto, T., Headspace volatile compounds formed from heated corn oil and corn oil with glycine, J. Agric. Food Chem., 1991, 39, 7, 1265-1269, https://doi.org/10.1021/jf00007a014 . [all data]

Misharina, Golovnya, et al., 1991
Misharina, T.A.; Golovnya, R.V.; Charnomskii, V.V., Volatile components of boiled shrimp funchalia woodwardi and crab geryon maritae, Zh. Anal. Khim., 1991, 46, 1421-1429. [all data]

Anker, Jurs, et al., 1990
Anker, L.S.; Jurs, P.C.; Edwards, P.A., Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups, Anal. Chem., 1990, 62, 24, 2676-2684, https://doi.org/10.1021/ac00223a006 . [all data]

Spadone, Takeoka, et al., 1990
Spadone, J.-C.; Takeoka, G.; Liardon, R., Analytical Investigation of Rio Off-Flavor in Green Coffee, J. Agric. Food Chem., 1990, 38, 1, 226-233, https://doi.org/10.1021/jf00091a050 . [all data]

Habu, Flath, et al., 1985
Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 1985, 33, 2, 249-254, https://doi.org/10.1021/jf00062a024 . [all data]

del Rosario, de Lumen, et al., 1984
del Rosario, R.; de Lumen, B.O.; Habu, T.; Flath, R.A.; Mon, T.R.; Teranishi, R., Comparison of headspace volatiles from winged beans and soybeans, J. Agric. Food Chem., 1984, 32, 5, 1011-1015, https://doi.org/10.1021/jf00125a015 . [all data]

Labropoulos, Palmer, et al., 1982
Labropoulos, A.E.; Palmer, J.K.; Tao, P., Flavor evaluation and characterization of yogurt as affected by ultra-high temperature and vat processes, J. Dairy Sci., 1982, 65, 2, 191-196, https://doi.org/10.3168/jds.S0022-0302(82)82176-0 . [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]

Alves and Jennings, 1979
Alves, S.; Jennings, W.G., Volatile composition of certain Amazonian fruits, Food Chem., 1979, 4, 2, 149-159, https://doi.org/10.1016/0308-8146(79)90039-6 . [all data]

Schreyen, Dirinck, et al., 1979
Schreyen, L.; Dirinck, P.; Sandra, P.; Schamp, N., Flavor analysis of quince, J. Agric. Food Chem., 1979, 27, 4, 872-876, https://doi.org/10.1021/jf60224a058 . [all data]

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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