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
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Phase change data
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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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 390. ± 2. | K | AVG | N/A | Average of 8 values; Individual data points |
| Quantity | Value | Units | Method | Reference | Comment |
| Tfus | 184. | K | N/A | Anonymous, 1958 | Uncertainty assigned by TRC = 4. K; TRC |
| Tfus | 184. | K | N/A | Anonymous, 1953 | Uncertainty assigned by TRC = 5. K; TRC |
Gas phase ion energetics data
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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 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 |
IR Spectrum
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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
Gas Phase Spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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| Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Sadtler Research Labs Under US-EPA Contract |
| State | gas |
Mass spectrum (electron ionization)
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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
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | NIST Mass Spectrometry Data Center, 1990. |
| NIST MS number | 118532 |
Gas Chromatography
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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
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, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, NIST Subscription Links, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Anonymous, 1958
Anonymous, R.,
, Am. Pet. Inst. Res. Proj. 45, Ohio State Univ., 1958. [all data]
Anonymous, 1953
Anonymous, R.,
, Physical Properties of Chemical Substances, Dow Chemical Company, 1953. [all data]
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
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- Symbols used in this document:
AE Appearance energy EA Electron affinity Tboil Boiling point Tfus Fusion (melting) point - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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