Butanal, 2-ethyl-
- Formula: C6H12O
- Molecular weight: 100.1589
- IUPAC Standard InChI: InChI=1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3
- IUPAC Standard InChIKey: UNNGUFMVYQJGTD-UHFFFAOYSA-N
- CAS Registry Number: 97-96-1
- 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: Butyraldehyde, 2-ethyl-; α-Ethylbutyraldehyde; Diethylacetaldehyde; 2-Ethylbutanal; 2-Ethylbutyraldehyde; 2-Ethylbutyric aldehyde; 3-Formylpentane; (C2H5)2CHCHO; Aldehyde 2-ethylbutyrique; 2-Ethylbutyric aledhyde; UN 1178; NSC 6757; α-Ethylbutanal
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Data at other public NIST sites:
- Options:
Data at NIST subscription sites:
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
Gas phase ion energetics data
Go To: Top, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
B - John E. Bartmess
Electron affinity determinations
| EA (eV) | Reference | Comment |
|---|---|---|
| 0.001519 ± 0.000087 | Hammer, Diri, et al., 2003 | B |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.54 | EI | Holmes, Fingas, et al., 1981 | LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C4H8O+ | 9.68 | C2H4 | EI | Holmes and Lossing, 1980 | LLK |
Gas Chromatography
Go To: Top, Gas phase ion energetics data, 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
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | HP-1 | 110. | 748.85 | Héberger, Görgényi, et al., 2002 | 50. m/0.32 mm/1.05 μm |
| Capillary | HP-1 | 30. | 740.26 | Héberger, Görgényi, et al., 2002 | 50. m/0.32 mm/1.05 μm |
| Capillary | HP-1 | 50. | 742.07 | Héberger, Görgényi, et al., 2002 | 50. m/0.32 mm/1.05 μm |
| Capillary | HP-1 | 70. | 743.96 | Héberger, Görgényi, et al., 2002 | 50. m/0.32 mm/1.05 μm |
| Capillary | HP-1 | 90. | 746.25 | Héberger, Görgényi, et al., 2002 | 50. m/0.32 mm/1.05 μm |
| Capillary | HP-1 | 110. | 749. | Héberger and Görgényi, 1999 | 50. m/0.32 mm/1.05 μm, N2 |
| Capillary | HP-1 | 50. | 742. | Héberger and Görgényi, 1999 | 50. m/0.32 mm/1.05 μm, N2 |
| Capillary | HP-1 | 70. | 744. | Héberger and Görgényi, 1999 | 50. m/0.32 mm/1.05 μm, N2 |
| Capillary | HP-1 | 90. | 746. | Héberger and Görgényi, 1999 | 50. m/0.32 mm/1.05 μm, N2 |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | HP-Innowax | 110. | 1040.3 | Héberger and Görgényi, 1999 | 30. m/0.32 mm/0.5 μm |
| Capillary | HP-Innowax | 50. | 1018.0 | Héberger and Görgényi, 1999 | 30. m/0.32 mm/0.5 μm |
| Capillary | HP-Innowax | 70. | 1025.3 | Héberger and Görgényi, 1999 | 30. m/0.32 mm/0.5 μm |
| Capillary | HP-Innowax | 90. | 1032.7 | Héberger and Görgényi, 1999 | 30. m/0.32 mm/0.5 μm |
Van Den Dool and Kratz RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Supelcowax-10 | 1004. | Bianchi, Careri, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min) |
| Capillary | Supelcowax-10 | 1007. | Bianchi, Careri, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 40C(1min) => 10C/min => 120C => 15C/min => 200C (1min) |
Normal alkane RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | OV-1 | 60. | 742. | Amboni, Junkes, et al., 2002 | |
| Capillary | SE-30 | 120. | 773. | Gröbler and Bálizs, 1981 |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-1 | 742. | Junkes, Amboni, et al., 2004 | Program: not specified |
| Capillary | Polydimethyl siloxane | 742. | Junkes, Castanho, et al., 2003 | Program: not specified |
| Capillary | CP Sil 8 CB | 762. | Weller and Wolf, 1989 | 40. m/0.25 mm/0.25 μm, He; Program: 30 0C (1 min) 15 0C/min -> 45 0C 3 0C/min -> 120 0C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Innowax | 1018. | Junkes, Amboni, et al., 2004 | Program: not specified |
References
Go To: Top, Gas phase ion energetics data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Hammer, Diri, et al., 2003
Hammer, N.I.; Diri, K.; Jordan, K.D.; Desfrancois, C.; Compton, R.N.,
Dipole-bound anions of carbonyl, nitrile, and sulfoxide containing molecules,
J. Chem. Phys., 2003, 119, 7, 3650-3660, https://doi.org/10.1063/1.1590959
. [all data]
Holmes, Fingas, et al., 1981
Holmes, J.L.; Fingas, M.; Lossing, F.P.,
Towards a general scheme for estimating the heats of formation of organic ions in the gas phase. Part I. Odd-electron cations,
Can. J. Chem., 1981, 59, 80. [all data]
Holmes and Lossing, 1980
Holmes, J.L.; Lossing, F.P.,
Gas-phase heats of formation of keto and enol ions of carbonyl compounds.,
J. Am. Chem. Soc., 1980, 102, 1591. [all data]
Héberger, Görgényi, et al., 2002
Héberger, K.; Görgényi, M.; Kowalska, T.,
Temperature dependence of Kováts indices in gas chromatography revisited,
J. Chromatogr. A, 2002, 973, 1-2, 135-142, https://doi.org/10.1016/S0021-9673(02)01198-6
. [all data]
Héberger and Görgényi, 1999
Héberger, K.; Görgényi, M.,
Principal component analysis of Kováts indices for carbonyl compounds in capillary gas chromatography,
J. Chromatogr., 1999, 845, 1-2, 21-31, https://doi.org/10.1016/S0021-9673(99)00323-4
. [all data]
Bianchi, Careri, et al., 2007
Bianchi, F.; Careri, M.; Mangia, A.; Musci, M.,
Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness,
J. Sep. Sci., 2007, 39, 4, 563-572, https://doi.org/10.1002/jssc.200600393
. [all data]
Amboni, Junkes, et al., 2002
Amboni, R.D.DeM.C.; Junkes, B. daS.; Yunes, R.A.; Heinzen, V.E.F.,
Quantitative structure-property relationships study of chromatographic retention indices and normal boiling points for oxo compounds using the semi-empirical topological method,
J. Mol. Struct. (Theochem), 2002, 586, 1-3, 71-80, https://doi.org/10.1016/S0166-1280(02)00062-3
. [all data]
Gröbler and Bálizs, 1981
Gröbler, A.; Bálizs, G.,
Investigations on mixed gas chromatographic stationary phases. Part 3: A generalized approximation of retention indices for polar-nonpoalar stationary phase mixtures,
J. Chromatogr. Sci., 1981, 19, 1, 46-51, https://doi.org/10.1093/chromsci/19.1.46
. [all data]
Junkes, Amboni, et al., 2004
Junkes, B.S.; Amboni, R.D.M.C.; Yunes, R.A.; Heinzen, V.E.F.,
Application of the semi-empirical topological index in quantitative structure-chromatographic retention relationship (QSRR) studies of aliphatic ketones and aldehydes on stationary phases of different polarity,
J. Braz. Chem. Soc., 2004, 15, 2, 183-189, https://doi.org/10.1590/S0103-50532004000200005
. [all data]
Junkes, Castanho, et al., 2003
Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F.,
Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies,
Internet Electronic Journal of Molecular Design, 2003, 2, 1, 33-49. [all data]
Weller and Wolf, 1989
Weller, J.-P.; Wolf, M.,
Massenspektroskopie und Headspace-GC,
Beitr. Gerichtl. Med., 1989, 47, 525-532. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy EA Electron affinity - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.