Diethyl fumarate
- Formula: C8H12O4
- Molecular weight: 172.1785
- IUPAC Standard InChI: InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+
- IUPAC Standard InChIKey: IEPRKVQEAMIZSS-AATRIKPKSA-N
- CAS Registry Number: 623-91-6
- Chemical structure:
This structure is also available as a 2d Mol file - Stereoisomers:
- Other names: 2-Butenedioic acid (E)-, diethyl ester; Fumaric acid, diethyl ester; Ethyl fumarate; Anti-Psoriaticum; 2-Butenedioic acid, diethyl ester, (E)-; Diethylester kyseliny fumarove; Diethyl ester of (E)-2-Butenedioic acid; Diethyl (2E)-2-butenedioate; 2-Butenedioic acid (2E)-, 1,4-diethyl ester; 2-Butenedioic acid (2E)-, diethyl ester; NSC 20954
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IR Spectrum
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Data compiled by: Coblentz Society, Inc.
- Not specified, most likely a prism, grating, or hybrid spectrometer.; (NO SPECTRUM, ONLY SCANNED IMAGE IS AVAILABLE)
- SOLUTION, 10% AND 2.5% (CCl4 FOR 2.7-7.5, CS2 FOR 7.5-26 MICRON) VS SOLVENT; DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm-1 resolution
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
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 | Japan AIST/NIMC Database- Spectrum MS-IW-8024 |
| NIST MS number | 228996 |
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
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-101 | 1163. | Zenkevich, Kharicheva, et al., 1999 | Helium, 60. C @ 0. min, 6. K/min, 240. C @ 0. min; Column length: 25. m; Column diameter: 0.20 mm |
| Capillary | Ultra-1 | 1153. | Okumura, 1991 | 25. m/0.32 mm/0.25 μm, He, 3. K/min; Tstart: 80. C; Tend: 260. C |
| Capillary | SE-30 | 1160. | Heydanek and McGorrin, 1981 | He, 40. C @ 3. min, 3. K/min; Column length: 50. m; Column diameter: 0.5 mm; Tend: 170. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-30 | 1160. | Vinogradov, 2004 | Program: not specified |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1647. | Umano, Nakahara, et al., 1999 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; Tend: 200. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1660. | Vinogradov, 2004 | Program: not specified |
References
Go To: Top, IR Spectrum, 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.
Zenkevich, Kharicheva, et al., 1999
Zenkevich, I.G.; Kharicheva, E.M.; Kostikov, R.R.,
Application of Molecular Dynamics Methods in Chromato Mass Spectral Identification of Products of Interaction of Ethoxycarbonylcarbene with Various Substrates,
Zh. Org. Khim. (Rus.), 1999, 35, 11, 1600-1606. [all data]
Okumura, 1991
Okumura, T.,
retention indices of environmental chemicals on methyl silicone capillary column,
Journal of Environmental Chemistry (Japan), 1991, 1, 2, 333-358, https://doi.org/10.5985/jec.1.333
. [all data]
Heydanek and McGorrin, 1981
Heydanek, M.G.; McGorrin, R.J.,
Gas chromatography-mass spectroscopy investigations on the flavor chemistry of oat groats,
J. Agric. Food Chem., 1981, 29, 5, 950-954, https://doi.org/10.1021/jf00107a016
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Umano, Nakahara, et al., 1999
Umano, K.; Nakahara, K.; Shoji, A.; Shibamoto, T.,
Aroma chemicals isolated and identified from leaves of aloe arborescens Mill. Var. natalensis Berger,
J. Agric. Food Chem., 1999, 47, 9, 3702-3705, https://doi.org/10.1021/jf990116i
. [all data]
Notes
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
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