Monoethyl fumarate(2459-05-4) MS
Product NameMonoethyl fumarate
CAS2459-05-4
Molecular FormulaC6H8O4
Molecular Weight144.13
InChIInChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3+
InChIKey XLYMOEINVGRTEX-ONEGZZNKSA-N
SmilesC(OCC)(=O)/C=C/C(O)=O
-
MassMS-IW-0566 ethyl hydrogen fumarate C6H8O4 (Mass of molecular ion: 144)
Source Temperature: 260 °C Sample Temperature: 130 °C Reservoir, 75 eV
15.0 1.2 26.0 5.7 27.0 16.0 28.0 4.6 29.0 12.7 31.0 1.0 43.0 3.8 44.0 1.2 45.0 11.7 53.0 7.6 54.0 5.8 55.0 6.5 71.0 5.5 72.0 3.8 81.0 12.3 82.0 14.0 98.0 5.6 99.0 100.0 100.0 13.2 101.0 1.1 117.0 9.0 126.0 8.9 127.0 2.6
400 MHz in CDCl3
-
1H NMR 399.65 MHz C6 H8 O4 0.035 g : 0.5 ml CDCl3 ethyl hydrogen fumarate 
Assign. Shift(ppm)
A 11.1 B 6.947 C 6.867 D 4.289 E 1.338
Hz ppm Int.2787.48 6.975 264 2771.76 6.936 615 2749.18 6.879 614 2733.46 6.840 272 1725.16 4.317 142 1717.99 4.299 442 1710.82 4.281 453 1703.64 4.263 153 541.99 1.357 498 534.82 1.339 1000 527.65 1.321 490
in CDCl3
KBr disc
nujol mull
