2-Butenoic acid, 3-methyl-, ethyl ester
- Formula: C7H12O2
- Molecular weight: 128.1690
- IUPAC Standard InChI: InChI=1S/C7H12O2/c1-4-9-7(8)5-6(2)3/h5H,4H2,1-3H3
- IUPAC Standard InChIKey: UTXVCHVLDOLVPC-UHFFFAOYSA-N
- CAS Registry Number: 638-10-8
- 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: Crotonic acid, 3-methyl-, ethyl ester; Ethyl β,β-dimethylacrylate; Ethyl dimethylacrylate; Ethyl isopropylideneacetate; Ethyl senecioate; Ethyl 3-methyl-2-butenoate; Ethyl 3-methylcrotonate; Ethyl 3,3-dimethylacrylate; Ethyl β-methylcrotonate; Ethyl 3-methylbut-2-enoate; 3-Methyl-2-butenoic acid, ethyl ester; 3,3-Dimethylacrylic acid ethyl ester; Ethyl isobutenoate; NSC 61853; NSC 99208
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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 | Japan AIST/NIMC Database- Spectrum MS-IW-1259 |
| NIST MS number | 239392 |
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
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | SE-30 | 150. | 902. | Ashes and Haken, 1975 | He, Celatom silanized (62-72 mesh); Column length: 3.7 m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SPB-5 | 924. | Engel and Ratel, 2007 | 60. m/0.32 mm/1. μm, 40. C @ 2. min, 3. K/min, 230. C @ 10. min |
Van Den Dool and Kratz RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1217. | Cantergiani, Brevard, et al., 2001 | 30. m/0.25 mm/0.25 μm; Program: 20C(30s) => fast => 60C => 4C/min => 220C (20min) |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | ZB-1 | 911. | Mierendorff, Stahl-Biskup, et al., 2008 | 30. m/0.25 mm/0.25 μm, Nitrogen, 3. K/min; Tstart: 45. C; Tend: 230. C |
| Capillary | ZB-1 | 911. | Mierendorff, Stahl-Biskup, et al., 2003 | 30. m/0.25 mm/0.25 μm, N2, 3. K/min; Tstart: 45. C; Tend: 230. C |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1219. | Beck, Higbee, et al., 2008 | 60. m/0.32 mm/0.25 μm, Helium, 30. C @ 4. min, 2. K/min, 200. C @ 30. 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.
Ashes and Haken, 1975
Ashes, J.R.; Haken, J.K.,
Gas chromatography of homologous esters. IX. Structure-retention increments of unsaturated esters,
J. Chromatogr., 1975, 111, 1, 171-187, https://doi.org/10.1016/S0021-9673(01)80159-X
. [all data]
Engel and Ratel, 2007
Engel, E.; Ratel, J.,
Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication,
J. Chromatogr. A, 2007, 1154, 1-2, 331-341, https://doi.org/10.1016/j.chroma.2007.02.012
. [all data]
Cantergiani, Brevard, et al., 2001
Cantergiani, E.; Brevard, H.; Krebs, Y.; Feria-Morales, A.; Amadò, R.; Yeretzian, C.,
Characterisation of the aroma of green Mexican coffee and identification of mouldy/earthy defect,
Eur. Food Res. Technol., 2001, 212, 6, 648-657, https://doi.org/10.1007/s002170100305
. [all data]
Mierendorff, Stahl-Biskup, et al., 2008
Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A.,
Composition of commercial Cape chamomile oil (Eriocephalus punctuatus / Eriocephalus tenuifolius), 2008, retrieved from http://www.chemische-analysen-hamburg.de/Publikationen?CapeChamomileOil/. [all data]
Mierendorff, Stahl-Biskup, et al., 2003
Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A.,
Composition of commercial Cape chamomile oil (Eriocephalus punctulatus),
Flavour Fragr. J., 2003, 18, 6, 510-514, https://doi.org/10.1002/ffj.1259
. [all data]
Beck, Higbee, et al., 2008
Beck, J.J.; Higbee, B.S.; Marrill, G.B.; Roitman, J.N.,
Comparison of volatile emissions from undamaged and mechanically damaged almonds,
J, Sci. Food Argic., 2008, 88, 8, 1363-1368, https://doi.org/10.1002/jsfa.3224
. [all data]
Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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