Acetic acid, butyl ester
- Formula: C6H12O2
- Molecular weight: 116.1583
- 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:
- 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, polar column, custom temperature program
Go To: Top, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | DB-Wax | DB-Wax | FFAP | DB-Wax |
Column length (m) | 30. | 30. | 60. | 50. | 20. |
Carrier gas | Helium | Helium | Helium | Helium | Helium |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.20 | 0.18 |
Phase thickness (μm) | 0.25 | 0.25 | 1.0 | 0.33 | 0.18 |
Program | not specified | not specified | 40 0C (2 min) 4 0C/min -> 190 0C (11 min) 8 0C/min -> 220 0C (8 min) | 70 0C (1 min) 3 0C/min -> 142 0C 5 0C/min -> 225 0C (10 min) | 35 0C (1 min) 2.9 0C/min -> 100 0C 8 0C/min -> 200 0C (5 min) |
I | 1063. | 1075. | 1098. | 1040. | 1059. |
Reference | Welke, Manfroi, et al., 2012 | Welke, Manfroi, et al., 2012 | Kadar, Juan-Borras, et al., 2010 | Ortiz, Echeverra, et al., 2009 | Rowan, Hunt, et al., 2009 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | DB-Wax | Supelcowax-10 | Supelcowax-10 | FFAP |
Column length (m) | 20. | 30. | 30. | 30. | 50. |
Carrier gas | Helium | Helium | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.18 | 0.32 | 0.25 | 0.25 | 0.2 |
Phase thickness (μm) | 0.18 | 0.50 | 0.25 | 0.25 | 0.33 |
Program | 35 0C (1 min) 2/9 0C/min -> 100 0C 8 0C/min -> 200 0C (5 min) | 40 0C 7 0C/min -> 110 0C 15 0C/min -> 250 0C (3 min) | 35C(8min) => 6C/min => 60C => 4C/min => 160C => 20C/min => 200C(1min) | 35C(8min) => 6C/min => 60C => 4C/min => 160C => 20C/min => 200C(1min) | 70C(1min) => 3C/min => 142C => 5C/min => 225C (10min) |
I | 1059. | 1088. | 1077. | 1085. | 1082. |
Reference | Rowan, Hunt, et al., 2009, 2 | Valappil, Fan, et al., 2009 | Berard, Bianchi, et al., 2007 | Berard, Bianchi, et al., 2007 | Lara, Echeverría, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | FFAP | HP-Innowax | HP-Innowax | HP-Innowax | FFAP |
Column length (m) | 50. | 30. | 30. | 30. | 50. |
Carrier gas | He | Helium | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.2 | 0.25 | 0.25 | 0.25 | 0.2 |
Phase thickness (μm) | 0.33 | 0.25 | 0.25 | 0.25 | 0.33 |
Program | 70C(1min) => 3C/min => 142C => 5C/min => 225C(10min) | 30 0C (5 min) 5 0C/min -> 100 0C (5 min) 1 0C/min -> 130 0C 10 0C/min -> 195 0C (45 min) | 30C(5min) => 7C/min => 100C(5min) => 1C/min => 130C => 10C/min => 195C(45min) | 30C(5min) => 7C/min => 100C(5min) => 1C/min => 130C => 10C/min => 195C(45min) | 70C(1min) => 3C/min => 142C => 5C/min => 225C(10min) |
I | 1082. | 1065. | 1070. | 1070. | 1082. |
Reference | Lopez, Villatoro, et al., 2007 | Narain, Galvao, et al., 2007 | Narain, Galvao, et al., 2007, 2 | Narain, Galvao, et al., 2007, 2 | Lara, Graell, et al., 2006 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-Innowax | DB-Wax | FFAP | Carbowax 20M | HP-FFAP |
Column length (m) | 60. | 60. | 50. | 50. | |
Carrier gas | Nitrogen | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.2 | 0.2 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.33 | 0.33 | |
Program | 50 0C (4 min) -> 40 0C 4 0C/min -> 220 0C | 35C(5min) => 2C/min => 50C => 5C/min => 200C (5min) | 70C(1min) => 3C/min => 142C => 5C/min => 225C(10min) | not specified | 70C(1min) => 3C/min => 142C => 5C/min => 225C (10min) |
I | 1073. | 1074. | 1082. | 1057. | 1082. |
Reference | Quijano and Pino, 2006 | Mattheis, Fan, et al., 2005 | Echeverría, Correa, et al., 2004 | Vinogradov, 2004 | Echeverria, Fuentes, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | FFAP | FFAP | Cross-linked FFAP | FFAP |
Column length (m) | 30. | 50. | 30. | 50. | 50. |
Carrier gas | He | N2 | N2 | N2 | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.2 | 0.32 | 0.2 | 0.2 |
Phase thickness (μm) | 0.25 | 0.33 | 0.25 | 0.33 | 0.33 |
Program | 25 0C (0.5 min) 50 K/min -> 50 0C 3.5 K/min -> 150 0C 7.5 K/min -> 240 0C | 70C(1min) => 3C/min => 142C(2min) => 25C/min => 230C(5min) | not specified | 70C(1min) => 3C/min => 142C (2min) => 25C/min => 230C(5min) | 70C (1min) => 3C/min => 142C (2min) => 25C/min => 230C (5min) |
I | 1060. | 1086. | 1068. | 1086. | 1086. |
Reference | Miranda, Nogueira, et al., 2001 | Lopez, Lavilla, et al., 2000 | Lambert, Demazeau, et al., 1999 | Lavilla, Puy, et al., 1999 | López, Lavilla, et al., 1998 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | PEG | DB-Wax | Carbowax 20M | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. | Carbowax 20M |
Column length (m) | 40. | 60. | 50. | ||
Carrier gas | Hydrogen | He | Hydrogen | ||
Substrate | |||||
Column diameter (mm) | 0.182 | 0.25 | 0.32 | ||
Phase thickness (μm) | 0.30 | 0.25 | |||
Program | 35 0C (5 min) 5 0C/min -> 100 0C 3 0C/min -> 200 0C (1 min) 20 0C/min -> 240 0C (2 min) | 35C (5min) => 2C/min => 50C => 5C/min => 200C(5min) | not specified | not specified | not specified |
I | 1075. | 1070. | 1059. | 1091. | 1078. |
Reference | Vas, Gal, et al., 1998 | Mattheis, Buchanan, et al., 1992 | Shibamoto, 1987 | Waggott and Davies, 1984 | Ramsey and Flanagan, 1982 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, polar column, custom temperature program, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Welke, Manfroi, et al., 2012
Welke, J.E.; Manfroi, V.; Zanus, M.; Lazarotto, M.; Zini, C.A.,
Characterization of the volatile profile of Brazilian merlot wines through comprehensive two dimensional gas chromatography time-of-flight mass spectrometric detection,
J. Chromatogr. A, 2012, 1226, 124-139, https://doi.org/10.1016/j.chroma.2012.01.002
. [all data]
Kadar, Juan-Borras, et al., 2010
Kadar, M.; Juan-Borras, M.; Hellebrandova, M.; Domenech, E.; Escriche, I.,
Volatile fraction composition of Acacia (Robinia pseudoacacia) honey from Romania, Spain, and Check Republic,
Bull. USAMV Agriculture, 2010, 67, 2, 259-265. [all data]
Ortiz, Echeverra, et al., 2009
Ortiz, A.; Echeverra, G.; Graell, J.; Lara, I.,
Calcium dips enhance volatile emission of cold-stored Fuji Kiki-8 apples,
J. Agric. Food Chem., 2009, 57, 11, 4931-4938, https://doi.org/10.1021/jf9003576
. [all data]
Rowan, Hunt, et al., 2009
Rowan, D.D.; Hunt, M.B.; Alspach, P.A.; Whitworth, C.J.; Oraguzie, N.C.,
Heriability and genetic and phenotypic correlations of apple (Malus x domestica) fruit volatiles in a genetically diverse breeding population,
J. Agric. Food Chem., 2009, 57, 17, 7944-7952, https://doi.org/10.1021/jf901359r
. [all data]
Rowan, Hunt, et al., 2009, 2
Rowan, D.D.; Hunt, M.B.; Dimouro A.; Alspach P.A.; Weskett R.; Volz, R.K.; Gardiner, S.E.; Chagne, D.,
Profiling fruit volatiles in the progeny of a Royal Gala x Granny Smith apple (Malus x domestica) cross,
J. Agr. Food Chem., 2009, 57, 17, 7953-7961, https://doi.org/10.1021/jf901678v
. [all data]
Valappil, Fan, et al., 2009
Valappil, Z.A.; Fan, X.; Zhang, H.Q.; Rouseff, R.L.,
Impact of thermal and nonthermal processing technologies on unfermented apple cider aroma vilatiles,
J. Agric. Food Chem., 2009, 57, 3, 924-929, https://doi.org/10.1021/jf803142d
. [all data]
Berard, Bianchi, et al., 2007
Berard, J.; Bianchi, F.; Careri, M.; Chatel, A.; Mangia, A.; Musci, M.,
Characterization of the volatile fraction and of free fatty acids of Fontina Valle d'Aosta, a protected designation of origin Italian cheese,
Food Chem., 2007, 105, 1, 293-300, https://doi.org/10.1016/j.foodchem.2006.11.041
. [all data]
Lara, Echeverría, et al., 2007
Lara, I.; Echeverría, G.; Graell, J.; López, M.L.,
Volatile Emission after Controlled Atmosphere Storage of Mondial Gala Apples (Malus domestica): Relationship to Some Involved Enzyme Activities,
J. Agric. Food Chem., 2007, 55, 15, 6087-6095, https://doi.org/10.1021/jf070464h
. [all data]
Lopez, Villatoro, et al., 2007
Lopez, M.L.; Villatoro, C.; Fuentes, T.; Graell, J.; Lara, I.; Echeverria, G.,
Volatile compounds, quality parameters and consumer acceptance of 'Pink Lady®' apples stored in different conditions,
Postharvest Biol. Technol., 2007, 43, 1, 55-66, https://doi.org/10.1016/j.postharvbio.2006.07.009
. [all data]
Narain, Galvao, et al., 2007
Narain, N.; Galvao, M. deS.; Ferreira, D.DaS.; Navarro, D.M.A.F.,
Flavor biogeneration in Mangaba (Hancornia speciosa Gomes) fruit,
BioEng. Campinas, 2007, 1, 1, 25-31. [all data]
Narain, Galvao, et al., 2007, 2
Narain, N.; Galvao, M.S.; Madruga, M.S.,
Volatile compounds captured through purge and trap technique in caja-umbu (Spondias sp.) fruits during maturation,
Food Chem., 2007, 102, 3, 726-731, https://doi.org/10.1016/j.foodchem.2006.06.003
. [all data]
Lara, Graell, et al., 2006
Lara, I.; Graell, J.; López, M.L.; Echeverría, G.,
Multivariate analysis of modifications in biosynthesis of volatile compounds after CA storage of 'Fuji' apples,
Postharvest Biol. Technol., 2006, 39, 1, 19-28, https://doi.org/10.1016/j.postharvbio.2005.09.001
. [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]
Mattheis, Fan, et al., 2005
Mattheis, J.P.; Fan, X.; Argenta, L.C.,
Interactive Responses of Gala Apple Fruit Volatile Production to Controlled Atmosphere Storage and Chemical Inhibition of Ethylene Action,
J. Agric. Food Chem., 2005, 53, 11, 4510-4516, https://doi.org/10.1021/jf050121o
. [all data]
Echeverría, Correa, et al., 2004
Echeverría, G.; Correa, E.; Ruiz-Altisent, M.; Graell, J.; Puy, J.; López, L.,
Characterization of Fuji apples from different harvest dates and storage conditions from measurements of volatiles by gas chromatography and electronic nose,
J. Agric. Food Chem., 2004, 52, 10, 3069-3076, https://doi.org/10.1021/jf035271i
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Echeverria, Fuentes, et al., 2003
Echeverria, G.; Fuentes, M.T.; Graell, J.; Lopez, M.L.,
Relationships between volatile production, fruit quality and sensory evaluation of Fuji apples stored in different atmospheres by means of multivariate analysis,
J. Sci. Food Agric., 2003, 84, 1, 5-20, https://doi.org/10.1002/jsfa.1554
. [all data]
Miranda, Nogueira, et al., 2001
Miranda, E.J.F.; Nogueira, R.I.; Pontes, S.M.; Rezende, C.M.,
Odour-active compounds of banana passa identified by aroma extract dilution analysis,
Flavour Fragr. J., 2001, 16, 4, 281-285, https://doi.org/10.1002/ffj.997
. [all data]
Lopez, Lavilla, et al., 2000
Lopez, M.L.; Lavilla, M.T.; Recasens, I.; Graell, J.; Vendrell, M.,
Changes in aroma quality of 'Golden Delicious' apples after storage at different oxygen and carbon dioxide concentrations,
J. Sci. Food Agric., 2000, 80, 3, 311-324, https://doi.org/10.1002/1097-0010(200002)80:3<311::AID-JSFA519>3.0.CO;2-F
. [all data]
Lambert, Demazeau, et al., 1999
Lambert, Y.; Demazeau, G.; Largeteau, A.; Bouvier, J.-M.,
Changes in aromatic volatile composition of strawberry after high pressure treatment,
Food Chem., 1999, 67, 1, 7-16, https://doi.org/10.1016/S0308-8146(99)00084-9
. [all data]
Lavilla, Puy, et al., 1999
Lavilla, T.; Puy, J.; López, M.L.; Recasens, I.; Vendrell, M.,
Relationships between volatile production, fruit quality, and sensory evaluation in Granny Smith apples stored in different controlled-atmosphere treatments by means of multivariate analysis,
J. Agric. Food Chem., 1999, 47, 9, 3791-3803, https://doi.org/10.1021/jf990066h
. [all data]
López, Lavilla, et al., 1998
López, M.L.; Lavilla, T.; Recasens, I.; Riba, M.; Vendrell, M.,
Influence of different oxygen and carbon dioxide concentrations during storage on production of volatile compounds by Starking delicious apples,
J. Agric. Food Chem., 1998, 46, 2, 634-643, https://doi.org/10.1021/jf9608938
. [all data]
Vas, Gal, et al., 1998
Vas, G.; Gal, L.; Harangi, J.; Dobo, A.; Vekey, K.,
Determination of volatile aroma compounds of Blaeufrankisch wines extracted by solid-phase microextraction,
J. Chromatogr. Sci., 1998, 36, 10, 505-510, https://doi.org/10.1093/chromsci/36.10.505
. [all data]
Mattheis, Buchanan, et al., 1992
Mattheis, J.P.; Buchanan, D.A.; Fellman, J.K.,
Volatile compounds emitted by sweet cherries (Prunus avium Cv. Bing) during fruit development and ripening,
J. Agric. Food Chem., 1992, 40, 3, 471-474, https://doi.org/10.1021/jf00015a022
. [all data]
Shibamoto, 1987
Shibamoto, T.,
Retention Indices in Essential Oil Analysis
in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s)., Hutchig Verlag, Heidelberg, New York, 1987, 259-274. [all data]
Waggott and Davies, 1984
Waggott, A.; Davies, I.W.,
Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]
Ramsey and Flanagan, 1982
Ramsey, J.D.; Flanagan, R.J.,
Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse,
J. Chromatogr., 1982, 240, 2, 423-444, https://doi.org/10.1016/S0021-9673(00)99622-5
. [all data]
Notes
Go To: Top, Normal alkane RI, polar column, custom temperature program, References
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