2-Butenal, (E)-
- Formula: C4H6O
- Molecular weight: 70.0898
- IUPAC Standard InChI: InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
- IUPAC Standard InChIKey: MLUCVPSAIODCQM-NSCUHMNNSA-N
- CAS Registry Number: 123-73-9
- 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. - Stereoisomers:
- Other names: Crotonaldehyde, (E)-; (E)-Crotonaldehyde; trans-Crotonaldehyde; trans-2-Butenal; Topanel CA; E-Crotonic aldehyde; E-Crotylaldehyde; trans-Crotonal; Aldehyde crotonique; β-Methyl acrolein, trans; NCI-C56279; Rcra waste number U053; Topanel; But-(E)-2-enal; (E)-2-Butenal; (E)-But-2-enal; t-2-Butenal; 2-Butenal, (2E)-; 2-Butenal; Crotonal; Crotonaldehyde
- Permanent link for this species. Use this link for bookmarking this species for future reference.
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Gas phase thermochemistry data
Go To: Top, Mass spectrum (electron ionization), 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 by: Glushko Thermocenter, Russian Academy of Sciences, Moscow
Constant pressure heat capacity of gas
| Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 38.98 | 50. | Thermodynamics Research Center, 1997 | p=1 bar. Thermodynamic functions calculated by [ Compton D.A.C., 1977] are larger than recommended ones up to 1.5 and 2.0 J/mol*K for Cp(T) and S(T), respectively. [ Durig J.R., 1976] have calculated thermodynamic functions for s-trans conformer. Their Cp(T) and S(T) values are lower than those of [ Thermodynamics Research Center, 1997] by 1-4 J/mol*K. |
| 52.61 | 100. | ||
| 63.77 | 150. | ||
| 73.94 | 200. | ||
| 88.79 | 273.15 | ||
| 93.92 | 298.15 | ||
| 94.30 | 300. | ||
| 114.29 | 400. | ||
| 132.18 | 500. | ||
| 147.54 | 600. | ||
| 160.64 | 700. | ||
| 171.8 | 800. | ||
| 181.5 | 900. | ||
| 189.8 | 1000. | ||
| 196.9 | 1100. | ||
| 203.1 | 1200. | ||
| 208.4 | 1300. | ||
| 213.0 | 1400. | ||
| 217.0 | 1500. |
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
| 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 | FOOD RESEARCH REPORT 122, K.E. MURRAY & COLLEAGUES, DIV OF FOOD RESEARCH, CSIRO, AUSTRALIA |
| NIST MS number | 53568 |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, Mass spectrum (electron ionization), 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, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-54 | 645. | Rembold, Wallner, et al., 1989 | 30. m/0.25 mm/0.25 μm, He, 0. C @ 12. min, 12. K/min; Tend: 250. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 648. | Methven L., Tsoukka M., et al., 2007 | 60. m/0.32 mm/1. μm, 40. C @ 2. min, 4. K/min, 260. C @ 10. min |
| Capillary | 5 % Phenyl methyl siloxane | 624. | Estevez, Ventanas, et al., 2005 | 30. m/0.25 mm/1. μm, He, 40. C @ 10. min, 7. K/min, 250. C @ 5. min |
| Capillary | HP-5 | 645. | Siegmund and Murkovic, 2004 | 30. m/0.25 mm/0.1 μm, -30. C @ 1. min, 10. K/min, 250. C @ 5. min |
| Capillary | CP Sil 8 CB | 644. | Elmore, Campo, et al., 2002 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min; Tend: 280. C |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-Innowax | 1050. | Hashizume M., Gordon M.H., et al., 2007 | 60. m/0.25 mm/0.25 μm, 40. C @ 2. min, 4. K/min, 250. C @ 10. min |
| Capillary | Stabilwax | 1002. | Cros, Lignot, et al., 2005 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 3. K/min, 240. C @ 10. min |
| Capillary | DB-Wax | 1046. | Nielsen, Larsen, et al., 2004 | 30. m/0.25 mm/0.25 μm, He, 45. C @ 10. min, 6. K/min, 240. C @ 30. min |
| Capillary | DB-Wax | 1046. | Nielsen, Larsen, et al., 2004, 2 | 30. m/0.25 mm/0.25 μm, He, 45. C @ 10. min, 6. K/min, 240. C @ 30. min |
| Capillary | DB-Wax | 1046. | Nielsen, Larsen, et al., 2004, 3 | 30. m/0.25 mm/0.25 μm, He, 45. C @ 10. min, 6. K/min, 240. C @ 30. min |
| Capillary | DB-Wax | 1046. | Nielsen, Larsen, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 6. K/min, 240. C @ 30. min |
| Capillary | DB-Wax | 1034. | Cha, Kim, et al., 1998 | 60. m/0.25 mm/0.25 μm, 40. C @ 5. min, 3. K/min, 200. C @ 60. min |
| Capillary | Supelcowax-10 | 1044. | Tanchotikul and Hsieh, 1989 | 60. m/0.25 mm/0.25 μm, 40. C @ 5. min, 2. K/min, 175. C @ 20. min |
| Capillary | Supelcowax-10 | 1047. | Tanchotikul and Hsieh, 1989 | 60. m/0.25 mm/0.25 μm, 40. C @ 5. min, 2. K/min, 175. C @ 20. min |
Van Den Dool and Kratz RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | CP-Wax 52CB | 1043. | Romeo, Ziino, et al., 2007 | 60. m/0.25 mm/0.25 μm, He; Program: 45C(5min) => 10C/min => 80C => 2C/min => 240C |
| Capillary | Supelcowax-10 | 1036. | Baek and Cadwallader, 1996 | 60. m/0.25 mm/0.25 μm; Program: 40C => (6C/min) => 80C(6min) => (15C/min) => 200C(10min) |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 MS | 658. | Majcher, Lawrowski, et al., 2010 | 25. m/0.20 mm/0.33 μm, Helium, 40. C @ 1. min, 10. K/min; Tend: 250. C |
| Capillary | MDN-5 | 665. | Mildner-Szkudlarz, Jelen, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 1. min, 20. K/min, 280. C @ 1. min |
| Capillary | SPB-1 | 619. | Vichi, Pizzale, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min; Tend: 200. C |
| Capillary | DB-1 | 624. | Rapior, Breheret, et al., 1997 | 30. m/0.2 mm/0.25 μm, He, 50. C @ 2. min, 4. K/min; Tend: 200. C |
| Capillary | DB-5 | 657. | Macku and Shibamoto, 1991 | He, 40. C @ 5. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 160. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SLB-5 MS | 615. | Mondello, 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | DB-5 | 639. | Miyazaki, Plotto, et al., 2011 | 60. m/0.25 mm/1.00 μm, Helium; Program: 40 0C 4 0C/min -> 230 0C 100 0C/min -> 260 0C (11.7 min) |
| Capillary | HP-5 | 650. | Rotsatschakul, Visesanguan, et al., 2009 | 60. m/0.25 mm/0.25 μm, Helium; Program: 30 0C (2 min) 2 0Cmin -> 60 0C 10 0C/min -> 100 0C 20 0C/min -> 140 0C 10 0C/min -> 200 0C (10 min) |
| Capillary | DB-1 | 622. | Binder, Flath, et al., 1989 | Column length: 60. m; Column diameter: 0.32 mm; Program: not specified |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | FFAP | 1056. | Budryn, Nebesny, et al., 2011 | 30. m/0.32 mm/0.50 μm, Nitrogen, 35. C @ 5. min, 4. K/min, 250. C @ 45. min |
| Capillary | AT-Wax | 1037. | Kiss, Csoka, et al., 2011 | 60. m/0.25 mm/0.25 μm, Helium, 4. K/min; Tstart: 60. C; Tend: 280. C |
| Capillary | Supelcowax-10 | 1035. | Vichi, Castellote, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min; Tend: 200. C |
| Capillary | Supelcowax-10 | 1033. | Vichi, Pizzale, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min; Tend: 200. C |
| Capillary | DB-Wax | 1037. | Umano, Hagi, et al., 2000 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; Tend: 200. C |
| Capillary | DB-Wax | 1032. | Horiuchi, Umano, et al., 1998 | 60. m/0.25 mm/1. μm, He, 3. K/min, 200. C @ 40. min; Tstart: 50. C |
| Capillary | Carbowax 20M | 1012. | Kawakami and Kobayashi, 1991 | He, 60. C @ 4. min, 2. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tend: 180. C |
| Capillary | DB-Wax | 1034. | Binder, Flath, et al., 1989 | 50. C @ 0.1 min, 4. K/min, 230. C @ 10. min; Column length: 60. m; Column diameter: 0.32 mm |
| Capillary | Supelcowax-10 | 1040. | Hsieh, Williams, et al., 1989 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 1. K/min; Tend: 175. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1050. | Welke, Manfroi, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | DB-Wax | 1084. | Miyazaki, Plotto, et al., 2011 | 60. m/0.25 mm/0.50 μm, Helium; Program: 40 0C 4 0C/min -> 230 0C 100 0C/min -> 260 0C (11.7 min) |
| Capillary | DB-Wax | 1023. | Qian and Reineccius, 2003 | 60. m/0.32 mm/0.5 μm, He; Program: 35C(4min) => 2C/min => 130C => 4C/min => 250C |
| Capillary | DB-Wax | 1038. | Peng, Yang, et al., 1991 | Program: not specified |
| Capillary | DB-Wax | 1035. | Binder, Flath, et al., 1989 | Column length: 60. m; Column diameter: 0.32 mm; Program: not specified |
| Capillary | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. | 1044. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
References
Go To: Top, Gas phase thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Thermodynamics Research Center, 1997
Thermodynamics Research Center,
Selected Values of Properties of Chemical Compounds., Thermodynamics Research Center, Texas A&M University, College Station, Texas, 1997. [all data]
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Formation of aroma compounds during long-term frozen storage of unblanched leek (Allium ampeloprasum Var. Bulga) as affected by packaging atmosphere and slice thickness,
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Notes
Go To: Top, Gas phase thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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