Butanedioic acid, diethyl ester
- Formula: C8H14O4
- Molecular weight: 174.1944
- IUPAC Standard InChIKey: DKMROQRQHGEIOW-UHFFFAOYSA-N
- CAS Registry Number: 123-25-1
- 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: Succinic acid, diethyl ester; Clorius; Diethyl succinate; Ethyl succinate; Diethyl butanedioate; Diethylester kyseliny jantarove; Diethyl ester of butanedioic acid
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Normal alkane RI, non-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 | Siloxane, 5 % Ph | Polydimethyl siloxane, 5 % phenyl | HP-5 MS | HP-5 | HP-5 |
Column length (m) | 30. | 30. | 30. | ||
Carrier gas | Helium | ||||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | ||
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
Program | not specified | not specified | 40 0C (3 min) 3 0C/min -> 160 0C (2 min) 8 0C/min -> 220 0C (3 min) | 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 specified |
I | 1170. | 1170. | 1191. | 1183. | 1182. |
Reference | VOC BinBase, 2012 | Skogerson, Wohlgemuth, et al., 2011 | Fan, Lu, et al., 2009 | Zhao, Li, et al., 2008 | Zhao, Li, et al., 2008 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SPB-1 | SPB-1 | SE-30 | HP-5 | HP-5MS |
Column length (m) | 30. | 30. | 30. | 30. | |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Program | 40C(10min) => 2C/min => 200C(1min) => 2C/min => 250C (10min) | not specified | not specified | 40C(1min) => 5C/min => 180C => 10C/min => 220C(2min) | 40C(1min) => 5C/min => 220C => 10C/min => 240C(2min) |
I | 1146. | 1153. | 1153. | 1182. | 1182. |
Reference | Bosch-Fuste, Riu-Aumatell, et al., 2007 | Riu-Aumatell, Bosch-Fuste´, et al., 2006 | Vinogradov, 2004 | Demyttenaere, Dagher, et al., 2003 | Demyttenaere, Dagher, et al., 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | HP-5 | HP-5 | SF-96 | SF-96 |
Column length (m) | 30. | 30. | 30. | ||
Carrier gas | He | He | |||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | ||
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
Program | not specified | not specified | 40C (6min) => 2.5C/min => 150C => 90C/min => 250C | not specified | not specified |
I | 1179. | 1166. | 1167. | 1138. | 1146. |
Reference | Jordán, Goodner, et al., 2002 | Jordán, Goodner, et al., 2002 | Jordán, Margaría, et al., 2002 | Fagan, Kepner, et al., 1982 | Fagan, Kepner, et al., 1982 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary |
---|---|---|
Active phase | SE-54 | SE-54 |
Column length (m) | 35. | 35. |
Carrier gas | He | He |
Substrate | ||
Column diameter (mm) | 0.25 | 0.25 |
Phase thickness (μm) | ||
Program | not specified | not specified |
I | 1198. | 1198. |
Reference | Fagan, Kepner, et al., 1982 | Fagan, Kepner, et al., 1982 |
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.
VOC BinBase, 2012
VOC BinBase,
The volatile compound BinBase (VOC BinBase), 2012, retrieved from http://fiehnlab.ucdavis.edu/projects/VocBinBase and http://binbase.sourceforge.net. [all data]
Skogerson, Wohlgemuth, et al., 2011
Skogerson, K.; Wohlgemuth, G.; Fiehn, O.,
VocBinNase, 2011, retrieved from http://fiehnlab.ucdavis.edu/projects//VocBinBase. [all data]
Fan, Lu, et al., 2009
Fan, G.; Lu, W.; Yao, X.; Zhang, Y.; Wang, K.; Pan, S.,
effect of fermentation on free and bound volatile compounds of orange juice,
Flavour Fragr. J., 2009, 24, 5, 219-229, https://doi.org/10.1002/ffj.1931
. [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]
Riu-Aumatell, Bosch-Fuste´, et al., 2006
Riu-Aumatell, M.; Bosch-Fuste´, J.; Lopez-Tamames, E.; Buxaderas, S.,
Development of volatile compounds of cava (Spanish sparkling wine) during long ageing time in contact with lees,
Food Chem., 2006, 95, 2, 237-242, https://doi.org/10.1016/j.foodchem.2005.01.029
. [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]
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]
Jordán, Goodner, et al., 2002
Jordán, M.J.; Goodner, K.L.; Shaw, P.E.,
Characterization of the aromatic profile in aqueous essence and fruit juice of yellow passion fruit (Passiflora edulis Sims F. Flavicarpa degner) by GC-MS and GC/O,
J. Agric. Food Chem., 2002, 50, 6, 1523-1528, https://doi.org/10.1021/jf011077p
. [all data]
Jordán, Margaría, et al., 2002
Jordán, M.J.; Margaría, C.A.; Shaw, P.E.; Goodner, K.L.,
Aroma active components in aqueous kiwi fruit essence and kiwi fruit puree by GC-MS and multidimensional GC/GC-O,
J. Agric. Food Chem., 2002, 50, 19, 5386-5390, https://doi.org/10.1021/jf020297f
. [all data]
Fagan, Kepner, et al., 1982
Fagan, G.L.; Kepner, R.E.; Webb, A.D.,
Additional volatile components of Palomino film sherry,
Am. J. Enol. Vitic, 1982, 33, 1, 47-50. [all data]
Notes
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References
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