623-91-6

Diethyl fumarate (623-91-6) IR2

Product NameDiethyl fumarate

CAS 623-91-6

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

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Diethyl fumarate (623-91-6) IR2
Mass

MS-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

Diethyl fumarate (623-91-6) IR2

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