Diethyl malonate(105-53-3) Raman

Product NameDiethyl malonate

CAS 105-53-3

Molecular FormulaC7H12O4

Molecular Weight160.17

InChIInChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3

InChIKey IYXGSMUGOJNHAZ-UHFFFAOYSA-N

SmilesC(OCC)(=O)CC(OCC)=O

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Mass

MS-NW-8354          
diethyl malonate
C7H12O4             (Mass of molecular ion:    160)

   Source Temperature: 260 °C
   Sample Temperature: 140 °C
   Reservoir, 75 eV

      14.0       2.0
      15.0       4.8
      19.0       1.2
      26.0       2.5
      27.0      20.2
      28.0       7.3
      29.0     100.0
      30.0       3.0
      31.0      11.9
      41.0       3.9
      42.0      26.7
      43.0      70.0
      44.0       3.3
      45.0      17.2
      46.0       1.1
      55.0       1.0
      59.0       1.5
      60.0      19.5
      61.0       8.3
      69.0       3.9
      70.0       4.8
      73.0       3.2
      86.0       2.3
      87.0      10.0
      88.0      25.7
      89.0       1.7
     105.0       4.3
     114.0       1.1
     115.0      58.8
     116.0       3.4
     132.0       1.6
     133.0      33.8
     134.0       1.9
     160.0       1.1

parameter in CDCl3

¹H NMR	300 MHz
C₇ H₁₂ O₄	0.04 ml : 0.5 ml CDCl₃
diethyl malonate

    Parameter     ppm  Hz

      D(A)         4.206
      D(B)         1.285
       J(A,B)          7.1
     
      D(C)         3.361

     Hz     ppm     Int.

   1272.50   4.242    163
   1265.41   4.218    494
   1258.29   4.194    500
   1251.20   4.171    171
   1008.29   3.361    669
    392.57   1.309    507
    385.51   1.285   1000
    378.39   1.261    488

in CDCl3