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Butanoic acid, 3-methyl-, ethyl ester

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Normal alkane RI, non-polar column, custom temperature program

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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 CapillaryCapillaryCapillaryCapillaryCapillary
Active phase CP-Sil 5 CBPolydimethyl siloxane with 5 % Ph groupsPolydimethyl siloxane with 5 % Ph groupsCP Sil-5 CBDB-5
Column length (m) 50.  50.30.
Carrier gas Nitrogen  NitrogenHydrogen
Substrate      
Column diameter (mm) 0.32  0.320.32
Phase thickness (mum) 1.20  1.200.50
Program 36 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 250 0Cnot specifiednot specified36 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 250 0C40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (20 min)
I 828.852.855.828.856.
ReferenceCollin, Nizet, et al., 2012Robinson, Adams, et al., 2012Robinson, Adams, et al., 2012Bailly and Collin, 2010San-Juan, Petka, et al., 2010
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase CP-Sil 5 CBCP-Sil 5 CbSLB-5 MSSLB-5 MSSE-54
Column length (m) 50.50.30.30. 
Carrier gas NitrogenNitrogenHeliumHeliumHelium
Substrate      
Column diameter (mm) 0.320.320.250.25 
Phase thickness (mum) 1.201.200.250.25 
Program 36 0C 20 0C/min -> 85 0C 1 0C -> 145 0C 3 0C/min -> 250 0C40 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 250 0C (30 min)50 0C 3 0C/min -> 250 0C (1 min) 10 0C/min -> 300 0C (5 min)not specifiednot specified
I 828.831.847.849.855.
ReferenceBailly, Jerkovic, et al., 2009Collin, Nizet, et al., 2008Costa, De Fina, et al., 2008Costa, De Fina, et al., 2008Frauendorfer and Schieberle, 2008
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase HP-5HP-5SPB-1SPB-1SE-30
Column length (m) 30.30.30.50. 
Carrier gas   He  
Substrate      
Column diameter (mm) 0.250.250.250.25 
Phase thickness (mum) 0.250.250.250.25 
Program 40 0C (2 min) 5 0C/min -> 80 0C 7 oC/min -> 160 0C 9 0C/min -> 200 0C 20 0C/min -> 280 0C (10 min)not specified40C(10min) => 2C/min => 200C(1min) => 2C/min => 250C (10min)70C(3min) => 4C/min => 120C => 8C/min => 250C(5min)not specified
I 851.852.829.829.839.
ReferenceZhao, Li, et al., 2008Zhao, Li, et al., 2008Bosch-Fuste, Riu-Aumatell, et al., 2007Díaz-Maroto, Castillo, et al., 2007Liu, Liang, et al., 2007
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase HP-5CP-Sil 5 CBCP Sil 5 CBSE-54MFE-73
Column length (m)  50.50.30. 
Carrier gas HeHeliumHeHe 
Substrate      
Column diameter (mm)  0.320.320.32 
Phase thickness (mum)  1.201.20.25 
Program 50C => 3C/min => 200C(10min) => 10C/min => 290C(10min)36 0C 20 0C/min -> 85 0C 1 0C/min -> 1345 0C 3 0C/min -> 250 0C36C => 20C/min => 85C => 1C/min => 145C => 3C/min => 250C40C(2min) => 40C/min => 50C(2min) => 6C/min => 180C => 15C/min => 230C (10min)not specified
I 844.828.828.845.856.
ReferenceSplivallo, Bossi, et al., 2007Bailly, Jerkovic, et al., 2006Bailly, Jerkovic, et al., 2006, 2Buettner, 2004Escudero, Gogorza, et al., 2004
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase DB-5MSSE-30HP-5HP-5MSDB-5
Column length (m) 30. 30.30.30.
Carrier gas He HeHe 
Substrate      
Column diameter (mm) 0.25 0.250.250.32
Phase thickness (mum) 0.25 0.250.251.
Program 40C => 2C/min => 60C => 4C/min => 260Cnot specified40C(1min) => 5C/min => 180C => 10C/min => 220C(2min)40C(5min) => 2C/min => 120C => 10C/min => 210C (30min)35C(4min) => 2C/min => 130C => 4C/min => 250C
I 856.840.854.851.849.
ReferenceMaia, Andrade, et al., 2004Vinogradov, 2004Demyttenaere, Dagher, et al., 2003Martí, Mestres, et al., 2003Qian and Reineccius, 2003
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase HP-5MSMFE-73MFE-73MFE-73Methyl Silicone
Column length (m) 30. 30.30. 
Carrier gas HeH2H2H2 
Substrate      
Column diameter (mm) 0.25 0.320.32 
Phase thickness (mum) 0.25 0.10.1 
Program 40C(1min) => 5C/min => 220C => 10C/min => 240C(2min)not specified40C(5min) => 2C/min => 120C => 10C/min => 210C(30min)40 C (5min) => 2C/min => 120C => 10 C/min => 210 C (30min)not specified
I 854.856.856.856.838.
ReferenceDemyttenaere, Dagher, et al., 2002Ferreira, Ortín, et al., 2002Aznar, López, et al., 2001Ferreira, Aznar, et al., 2001Estrada and Gutierrez, 1999
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase OV-101SE-54DB-5SE-54SE-54
Column length (m)  30.30.30.30.
Carrier gas     He
Substrate      
Column diameter (mm)  0.320.320.320.32
Phase thickness (mum)  0.250.250.25 
Program not specified35 0C (2 min) 40 0C/min -> 50 0C (1 min) 6 0C/min -> 230 0C35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min)35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min)35C => 40C/min => 60C (1min) => 6C/min => 250C
I 836.855.853.853.852.
ReferenceLicker, Acree, et al., 1998Reiners and Grosch, 1998Guth, 1997Guth, 1997Lizárraga-Guerra, Guth, et al., 1997
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillary
Active phase DB-5DB-5
Column length (m) 50.50.
Carrier gas HeHe
Substrate   
Column diameter (mm) 0.320.32
Phase thickness (mum) 0.250.25
Program 40C (10min) => 3C/min => 95C => 10C/min => 270C (10min)40C (10min) => 3C/min => 95C => 10C/min => 270C (10min)
I 864.860.
ReferenceMateo and Zumalacárregui, 1996Mateo and Zumalacárregui, 1996
Comment MSDC-RI MSDC-RI

References

Go To: Top, Normal alkane RI, non-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.

Collin, Nizet, et al., 2012
Collin, S.; Nizet, S.; Bouuaert, T.C.; Despartures, P.-M., MAin odorants in Jura Flor-Sherry wines. Relative contributions of sotolon, abhexon, and theaspirane-derived compounds, J. Agr. Food Chem., 2012, 60, 1, 380-381, https://doi.org/10.1021/jf203832c . [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]

Bailly and Collin, 2010
Bailly, S.; Collin, S., Fate of polyunsaturated thiols in sauternes wines through ageing in Expression of Multidisciplinary Flavour Sci., Blank, I.; Wust, M.; Yertzian, C., ed(s)., Zhaw Ed., 2010, 227-230, retrieved from https://home.zhaw.ch/tildayere/pdf/Teil58-Expression of Multidisciplinary.pdf. [all data]

San-Juan, Petka, et al., 2010
San-Juan, F.; Petka, J.; Cacho, J.; Ferreira, V.; Escudero, A., Producing headspace extracts for the gas chromatography - olphactometric evaluation of wine aroma, Food Chemistry, 2010, 123, 1, 188-195, https://doi.org/10.1016/j.foodchem.2010.03.129 . [all data]

Bailly, Jerkovic, et al., 2009
Bailly, S.; Jerkovic, V.; Meuree, A.; Timmermans, A.; Collin, S., Fate of key odorants in Sauternes wines through aging, J. Agric. Food Chem., 2009, 57, 18, 8557-8563, https://doi.org/10.1021/jf901429d . [all data]

Collin, Nizet, et al., 2008
Collin, S.; Nizet, S.; Muls, S.; Iraqi, R.; Bouseta, A., Characterization of odor-active compounds in extracts obtained by simultaneous extraction/distillation from Moroccan black olives, J. Agric. Food Chem., 2008, 56, 9, 3273-3278, https://doi.org/10.1021/jf073488x . [all data]

Costa, De Fina, et al., 2008
Costa, R.; De Fina, M.R.; Valentino, M.R.; Rustaiyan, A.; Dugo, P.; Dugo, G.; Mondello, L., An investigation on the volatile composition of some Artemisia species from Iran, Flavour Fragr. J., 2008, 24, 2, 75-82, https://doi.org/10.1002/ffj.1919 . [all data]

Frauendorfer and Schieberle, 2008
Frauendorfer, F.; Schieberle, P., Changes in key aroma compounds of criollo cocoa beans during roasting, J. Agric. Food Chem., 2008, 56, 21, 10244-10251, https://doi.org/10.1021/jf802098f . [all data]

Zhao, Li, et al., 2008
Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 2008, 26, 2, 212-222, https://doi.org/10.1016/S1872-2059(08)60014-0 . [all data]

Bosch-Fuste, Riu-Aumatell, et al., 2007
Bosch-Fuste, J.; Riu-Aumatell, M.; Guadayol, J.M.; Caixach, J.; Lopez-Tamames, E.; Buxaderas, S., Volatile profiles of sparkling wines obtained by three extraction methods and gas chromatography-mass spectrometry (GC-MS) analysis, Food Chem., 2007, 105, 1, 428-435, https://doi.org/10.1016/j.foodchem.2006.12.053 . [all data]

Díaz-Maroto, Castillo, et al., 2007
Díaz-Maroto, M.C.; Castillo, N.; Castro-Vázquez, L.; González-Viñas, M.A.; Pérez-Coello, M.S., Volatile composition and olfactory profile of pennyroyal (Mentha pulegium L.) plants, Flavour Fragr. J., 2007, 22, 2, 114-118, https://doi.org/10.1002/ffj.1766 . [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]

Splivallo, Bossi, et al., 2007
Splivallo, R.; Bossi, S.; Maffei, M.; Bonfante, P., Discrimination of truffle fruiting body versus mycelial aromas by stir bar sorptive extraction, Phytochemistry, 2007, 68, 20, 2584-2598, https://doi.org/10.1016/j.phytochem.2007.03.030 . [all data]

Bailly, Jerkovic, et al., 2006
Bailly, S.; Jerkovic, V.; Collin, S., Identification of key-odorants in Sauternes wines, Identification of key-odorants in Sauternes wines, 5th International Terroir Congress, 2006, 4. [all data]

Bailly, Jerkovic, et al., 2006, 2
Bailly, S.; Jerkovic, V.; Marchand-Brynaert, J.; Collin, S., Aroma Extraction Dilution Analysis of Sauternes Wines. Key Role of Polyfunctional Thiols, J. Agric. Food Chem., 2006, 54, 19, 7227-7234, https://doi.org/10.1021/jf060814k . [all data]

Buettner, 2004
Buettner, A., Investigation of potent odorants and afterodor development in two chardonnay wines using the Buccal Odor Screening System (BOSS), J. Agric. Food Chem., 2004, 52, 8, 2339-2346, https://doi.org/10.1021/jf035322b . [all data]

Escudero, Gogorza, et al., 2004
Escudero, A.; Gogorza, B.; Melús, M.A.; Ortín, N.; Cacho, J.; Ferreira, V., Characterization of the aroma of a wine from Maccabeo. Key role played by compounds with low odor activity values, J. Agric. Food Chem., 2004, 52, 11, 3516-3524, https://doi.org/10.1021/jf035341l . [all data]

Maia, Andrade, et al., 2004
Maia, J.G.S.; Andrade, E.H.A.; Zoghbi, M.G.B., Aroma volatiles from two fruit varieties of jackfruit (Artocarpus heterophyllus Lam.), Food Chem., 2004, 85, 2, 195-197, https://doi.org/10.1016/S0308-8146(03)00292-9 . [all data]

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

Demyttenaere, Dagher, et al., 2003
Demyttenaere, J.C.R.; Dagher, C.; Sandra, P.; Kallithraka, S.; Verhé, R.; de Kimpe, N., Flavour analysis of Greek white wine by solid-phase microextraction-capillary gas chromatography-mass spectrometry, J. Chromatogr. A, 2003, 985, 1-2, 233-246, https://doi.org/10.1016/S0021-9673(02)01467-X . [all data]

Martí, Mestres, et al., 2003
Martí, M.P.; Mestres, M.; Sala, C.; Busto, O.; Guasch, J., Solid-phase microextraction and gas chromatography olfactometry analysis of successively diluted samples. A new approach of the aroma extract dilution analysis applied to the characterization of wine aroma, J. Agric. Food Chem., 2003, 51, 27, 7861-7865, https://doi.org/10.1021/jf0345604 . [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]

Demyttenaere, Dagher, et al., 2002
Demyttenaere, J.C.R.; Dagher, C.; Verhé, R.; Sandra, P., Flavour analysis of Greek white wine using solid phase microextraction - capillary GC/MS in 25th International Symposium on Capillary Chromatography, 2002, 1-16. [all data]

Ferreira, Ortín, et al., 2002
Ferreira, V.; Ortín, N.; Escudero, A.; López, R.; Cacho, J., Chemical characterization of the aroma of grenache Rosé wines: aroma extract dilution analysis, quantitative determination, and sensory reconstitution studies, J. Agric. Food Chem., 2002, 50, 14, 4048-4054, https://doi.org/10.1021/jf0115645 . [all data]

Aznar, López, et al., 2001
Aznar, M.; López, R.; Cacho, J.F.; Ferreira, V., Identification and quantification of impact odorants of aged red wines from Rioja. GC-olfactometry, quantitative GC-MS, and odor evaluation of HPLC fractions, J. Agric. Food Chem., 2001, 49, 6, 2924-2929, https://doi.org/10.1021/jf001372u . [all data]

Ferreira, Aznar, et al., 2001
Ferreira, V.; Aznar, M.; López, R.; Cacho, J., Quantitative gas chromatography-olfactometry carried out at different dilutions of an extract. Differences in the odor profiles of four high-quality spanish aged red wines, J. Agric. Food Chem., 2001, 49, 10, 4818-4824, https://doi.org/10.1021/jf010283u . [all data]

Estrada and Gutierrez, 1999
Estrada, E.; Gutierrez, Y., Modeling chromatographic parameters by a novel graph theoretical sub-structural approach, J. Chromatogr. A, 1999, 858, 2, 187-199, https://doi.org/10.1016/S0021-9673(99)00808-0 . [all data]

Licker, Acree, et al., 1998
Licker, J.L.; Acree, T.E.; Henick-Kling, T., What is Brett (Brettanomyces) flavor?, Am. Chem. Soc. Symp. Ser., 1998, 714, 96-115. [all data]

Reiners and Grosch, 1998
Reiners, J.; Grosch, W., Odorants of virgin olive oils with different flavor profiles, J. Agric. Food Chem., 1998, 46, 7, 2754-2763, https://doi.org/10.1021/jf970940b . [all data]

Guth, 1997
Guth, H., Identification of character impact odorants of different white wine varieties, J. Agric. Food Chem., 1997, 45, 8, 3022-3026, https://doi.org/10.1021/jf9608433 . [all data]

Lizárraga-Guerra, Guth, et al., 1997
Lizárraga-Guerra, R.; Guth, H.; López, M.G., Identification of the most potent odorants in huitlacoche (Ustilago maydis) and austern pilzen (Pleurotus sp.) by aroma extract dilution analysis and static head-space samples, J. Agric. Food Chem., 1997, 45, 4, 1329-1332, https://doi.org/10.1021/jf960650f . [all data]

Mateo and Zumalacárregui, 1996
Mateo, J.; Zumalacárregui, J.M., Volatile compounds in chorizo and their changes during ripening, Meat Sci., 1996, 44, 4, 255-273, https://doi.org/10.1016/S0309-1740(96)00028-9 . [all data]


Notes

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