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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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, 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
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- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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