Diethyl fumarate (623-91-6) IR1
Product NameDiethyl fumarate
CAS623-91-6
Molecular FormulaC8H12O4
Molecular Weight172.18
InChIInChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+
InChIKey IEPRKVQEAMIZSS-AATRIKPKSA-N
SmilesC(OCC)(=O)/C=C/C(OCC)=O
-
MassMS-IW-8024 diethyl fumarate C8H12O4 (Mass of molecular ion: 172)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 1.2 18.0 2.0 26.0 9.2 27.0 14.2 28.0 8.0 29.0 21.6 31.0 2.3 43.0 3.9 44.0 1.5 45.0 10.1 53.0 6.9 54.0 9.8 55.0 17.7 56.0 1.1 71.0 8.5 72.0 2.5 81.0 7.0 82.0 11.1 98.0 3.7 99.0 62.9 100.0 11.8 117.0 5.7 125.0 3.0 126.0 30.3 127.0 100.0 128.0 10.2 129.0 1.1 143.0 4.1 145.0 3.5
parameter in CDCl3
-
1H NMR 300 MHz C8 H12 O4 10.4 mol% in CDCl3 diethyl fumarate 
Parameter ppm Hz
D(A) 1.324 D(B) 4.262 J(A,B) 7.12 D(C) 6.842
Hz ppm Int.2052.58 6.842 665 1289.30 4.298 161 1282.23 4.274 494 1275.10 4.250 502 1268.03 4.227 169 404.32 1.348 501 397.19 1.324 1000 390.12 1.300 489
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
