2-Butenal, 3-methyl-
- Formula: C5H8O
- Molecular weight: 84.1164
- IUPAC Standard InChI: InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3
- IUPAC Standard InChIKey: SEPQTYODOKLVSB-UHFFFAOYSA-N
- CAS Registry Number: 107-86-8
- 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: Crotonaldehyde, 3-methyl-; β-Methylcrotonaldehyde; β,β-Dimethylacrolein; Prenal; Senecialdehyde; Senecioaldehyde; 3-Methyl-2-butenal; 3-Methylcrotonaldehyde; 3,3-Dimethylacrolein; 3-Methylbut-2-enal; 3-Methyl-2-butenaldehyde; NSC 149164; β,β-Dimethylacrylic aldehyde; 3-methyl-2-butenal (prenal)
- Permanent link for this species. Use this link for bookmarking this species for future reference.
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- Other data available:
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Mass spectrum (electron ionization)
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 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 | Chemical Concepts |
| NIST MS number | 190005 |
Gas Chromatography
Go To: Top, 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
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Petro | 748.4 | Pang T., Zhu S., et al., 2007 | 50. m/0.2 mm/0.5 μm, 2. K/min; Tstart: 50. C; Tend: 270. C |
| Capillary | DB-Petro | 748.4 | Pang T., Zhu S., et al., 2007 | 50. m/0.2 mm/0.5 μm, 2. K/min; Tstart: 50. C; Tend: 270. C |
| Capillary | DB-5 | 783.3 | Xu, van Stee, et al., 2003 | 30. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C |
| Capillary | CP Sil 5 CB | 737. | Pino, Marbot, et al., 2002 | 30. m/0.25 mm/0.25 μm, H2, 60. C @ 10. min, 2. K/min, 280. C @ 40. min |
| Capillary | BPX-5 | 800. | Aaslyng, Elmore, et al., 1998 | 50. m/0.32 mm/0.50 μm, He, 4. K/min; Tstart: 40. C; Tend: 280. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 796. | Sampaio and Nogueira, 2006 | 30. m/0.25 mm/0.25 μm; Program: 40C(2min) => 4C/min => 220C => 20C/min => 280C |
| Capillary | HP-5 | 758. | Engel, Baty, et al., 2002 | 30. m/0.25 mm/0.25 μm, He; Program: 5C(5min) => 3C/min => 20C => 5C/min => 100C 15C/min => 150C (5min) |
| Capillary | CP-Sil 8CB-MS | 791. | Elmore, Mottram, et al., 2000 | 60. m/0.25 mm/0.25 μm, He; Program: 0C(5min) => 40C/min => 40C (2min) => 4C/min => 280C |
| Capillary | DB-1 | 753. | Eri, Khoo, et al., 2000 | 60. m/0.25 mm/0.25 μm, He; Program: -20C (5min) => 10C/min => 100C => 4C/min => 200C => 10C/min => 280C |
| Capillary | DB-5 | 744. | Boulanger, Chassagne, et al., 1999 | 30. m/0.25 mm/0.25 μm, H2; Program: 40C(5min) => 2C/min => 220C => 5C/min => 250C(15min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | CP-Wax 52CB | 1189. | Mahadevan and Farmer, 2006 | 60. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm |
| Capillary | Supelcowax-10 | 1202. | Chung, Yung, et al., 2002 | 60. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min |
| Capillary | Supelcowax-10 | 1202. | Chung, Yung, et al., 2001 | 60. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min |
| Capillary | EC-WAX | 1215. | le Guen, Prost, et al., 2001 | 30. m/0.32 mm/0.5 μm, He, 40. C @ 2. min, 5. K/min, 250. C @ 10. min |
| Capillary | DB-Wax | 1212. | Le Guen, Prost, et al., 2000 | 60. m/0.32 mm/0.5 μm, He, 40. C @ 2. min, 4. K/min, 250. C @ 10. min |
| Capillary | DB-Wax | 1215. | Le Guen, Prost, et al., 2000 | 60. m/0.32 mm/0.5 μm, He, 40. C @ 2. min, 4. K/min, 250. C @ 10. min |
| Capillary | Supelcowax-10 | 1200. | Chung, 1999 | 60. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min |
| Capillary | FFAP | 1230. | Ott, Fay, et al., 1997 | 30. m/0.25 mm/0.25 μm, He, 20. C @ 1. min, 4. K/min, 200. C @ 1. min |
| Capillary | DB-Wax | 1221. | Ott, Fay, et al., 1997 | 60. m/0.53 mm/1. μm, He, 20. C @ 5. min, 4. K/min, 200. C @ 10. min |
| Capillary | DB-Wax | 1222. | Ott, Fay, et al., 1997 | 60. m/0.53 mm/1. μm, He, 20. C @ 5. min, 4. K/min, 200. C @ 10. min |
| Capillary | DB-Wax | 1220.5 | Ott, Fay, et al., 1997 | 60. m/0.53 mm/1. μm, He, 20. C @ 5. min, 4. K/min, 200. C @ 10. min |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 MS | 791. | 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 | HP-5 MS | 781. | Radulovic, Blagojevic, et al., 2010 | 30. m/0.25 mm/0.25 μm, Helium, 5. K/min, 290. C @ 10. min; Tstart: 70. C |
| Capillary | HP-5 MS | 790. | Radulovic, Dordevic, et al., 2010 | 30. m/0.25 mm/0.25 μm, Helium, 5. K/min, 290. C @ 10. min; Tstart: 70. C |
| Capillary | HP-5 MS | 782. | Kim and Chung, 2009 | 30. m/0.25 mm/0.25 μm, Helium, 35. C @ 5. min, 2. K/min, 195. C @ 30. min |
| Capillary | HP-5 MS | 790. | Forero, Quijano, et al., 2008 | 30. m/0.25 mm/0.25 μm, Helium, 50. C @ 4. min, 4. K/min, 230. C @ 10. min |
| Capillary | DB-5 | 781. | Pino, Marbot, et al., 2003 | 30. m/0.25 mm/0.25 μm, H2, 60. C @ 10. min, 4. K/min, 280. C @ 40. min |
| Capillary | Ultra-2 | 753. | King, Hamilton, et al., 1993 | 50. m/0.32 mm/0.52 μm, He, 40. C @ 3. min, 4. K/min, 250. C @ 30. min |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SLB-5 MS | 780. | Mondello, 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | SLB-5 MS | 791. | Mondello, 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | Siloxane, 5 % Ph | 781. | VOC BinBase, 2012 | Program: not specified |
| Capillary | HP-5 MS | 782. | Nance and Setzer, 2011 | 30. m/0.25 mm/0.25 μm, Helium; Program: 40 0C (10 min) 3 0C/min -> 200 0C 2 0C/min -> 220 0C |
| Capillary | Polydimethyl siloxane, 5 % phenyl | 781. | Skogerson, Wohlgemuth, et al., 2011 | Program: not specified |
| Capillary | SLB-5 MS | 780. | Costa, De Fina, et al., 2008 | 30. m/0.25 mm/0.25 μm, Helium; Program: 50 0C 3 0C/min -> 250 0C (1 min) 10 0C/min -> 300 0C (5 min) |
| Capillary | SLB-5 MS | 778. | Costa, De Fina, et al., 2008 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | HP-1 | 755. | Barra, Baldovini, et al., 2007 | 50. m/0.2 mm/0.33 μm, He; Program: 40C(2min) => 2C/min => 200C => 15C/min => 250C (30min) |
| Capillary | DB-5 MS | 788. | Cajka, Hajslova, et al., 2007 | 30. m/0.25 mm/0.25 μm, Helium; Program: 45 0C (0.75 min) 10 0C/min -> 200 0C 30 0C/min -> 245 0C (1.25 min) |
| Capillary | HP-5 | 787. | Garcia-Estaban, Ansorena, et al., 2004 | 50. m/0.32 mm/1.05 μm; Program: 40C(10min) => 5C/min => 200C => 20C/min => 250C(5min) |
| Capillary | BPX-5 | 784. | Machiels, van Ruth, et al., 2003 | 60. m/0.32 mm/1. μm, He; Program: 40C (4min) => 2C/min => 90C => 4C/min => 130C => 8C/min => 250 C (10min) |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1199. | Kishimoto, Wanikawa, et al., 2006 | 15. m/0.32 mm/0.25 μm, He, 6. K/min, 230. C @ 20. min; Tstart: 40. C |
| Capillary | RTX-Wax | 1233. | Galindo-Cuspinera, Lubran, et al., 2002 | 60. m/0.25 mm/0.5 μm, He, 40. C @ 5. min, 5. K/min, 180. C @ 20. min |
| Capillary | DB-Wax | 1206. | Werkhoff, Güntert, et al., 1998 | 60. m/0.32 mm/0.25 μm, H2, 3. K/min; Tstart: 60. C; Tend: 220. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1236. | Kadar, Juan-Borras, et al., 2010 | 60. m/0.32 mm/1.0 μm, Helium; Program: 40 0C (2 min) 4 0C/min -> 190 0C (11 min) 8 0C/min -> 220 0C (8 min) |
References
Go To: Top, 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.
Pang T., Zhu S., et al., 2007
Pang T.; Zhu S.; Lu X.; Xu G.,
Identification of unknown compounds on the basis of retention index data in comprehensive two-dimensional gas chromatography,
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Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere,
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Pino, Marbot, et al., 2002
Pino, J.A.; Marbot, R.; Bello, A.,
Volatile compounds of Psidium salutare (H.B.K.) Berg. fruit,
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Aaslyng, Elmore, et al., 1998
Aaslyng, M.D.; Elmore, J.S.; Mottram, D.S.,
Comparison of the aroma characteristics of acid-hydrolyzed and enzyme-hydrolyzed vegetable proteins produced from soy,
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Sampaio and Nogueira, 2006
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Volatile components of mangaba fruit (Hancornia speciosa Gomes) at three stages of maturity,
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Engel, Baty, et al., 2002
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Flavor-active compounds potentially implicated in cooked cauliflower acceptance,
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The effects of diet and breed on the volatile compounds of cooked lamb,
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Eri, Khoo, et al., 2000
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Direct thermal desorption-gas chromatography and gas chromatography-mass spectrometry profiling of hop (Humulus lupulus L.) essential oils in support of varietal characterization,
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Key Odor Impact Compounds in Three Yeast Extract Pastes,
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Machiels, van Ruth, et al., 2003
Machiels, D.; van Ruth, S.M.; Posthumus, M.A.; Istasse, L.,
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Kishimoto, T.; Wanikawa, A.; Kono, K.; Shibata, K.,
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Galindo-Cuspinera, Lubran, et al., 2002
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Kadar, M.; Juan-Borras, M.; Hellebrandova, M.; Domenech, E.; Escriche, I.,
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Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
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