Itaconic acid monomethyl ester(7338-27-4) Raman

Product NameItaconic acid monomethyl ester

CAS 7338-27-4

Molecular FormulaC6H8O4

Molecular Weight144.13

InChIInChI=1S/C6H8O4/c1-4(6(8)9)3-5(7)10-2/h1,3H2,2H3,(H,8,9)

InChIKey OIYTYGOUZOARSH-UHFFFAOYSA-N

SmilesC(O)(=O)C(=C)CC(OC)=O

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Mass

MS-NW-1425          
4-methyl hydrogen methylenesuccinate
C6H8O4              (Mass of molecular ion:    144)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      14.0       2.5
      15.0      68.5
      16.0       1.0
      18.0       3.3
      26.0       3.6
      27.0       9.2
      28.0      10.0
      29.0      28.4
      30.0       2.0
      31.0      17.6
      32.0       5.2
      33.0       1.9
      34.0       1.0
      37.0       6.3
      38.0      13.4
      39.0      88.5
      40.0      51.2
      41.0      59.6
      42.0       8.8
      43.0       9.3
      44.0       3.6
      45.0      27.5
      53.0       3.4
      54.0       3.6
      55.0      19.0
      56.0       5.7
      57.0      25.7
      58.0       8.4
      59.0     100.0
      60.0       3.1
      61.0       1.0
      66.0       1.1
      67.0       8.1
      68.0      94.4
      69.0      47.0
      70.0       3.7
      71.0       2.7
      72.0       6.3
      73.0       1.5
      74.0       1.3
      82.0       3.2
      83.0       1.6
      84.0       6.1
      85.0      78.3
      86.0       4.4
      98.0       1.7
      99.0      11.4
     100.0      11.1
     101.0       1.1
     112.0      16.8
     113.0      60.5
     114.0       3.8
     126.0       7.8
     127.0       2.2
     144.0       9.5

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₆ H₈ O₄	0.050 g : 0.5 ml CDCl₃
4-methyl hydrogen methylenesuccinate

    Assign.     Shift(ppm)

      A            10.53
      B             6.474
      C             5.844
      D             3.713
      E             3.356
     
     J(B,C)=0.9HZ
     J(C,E)=-1.0HZ

     Hz     ppm     Int.

    943.31  10.533     45
    580.38   6.481    122
    579.44   6.470    132
    525.06   5.863     40
    523.94   5.851    114
    523.00   5.840    117
    521.88   5.828     48
    332.56   3.714   1000
    301.00   3.361    202
    300.13   3.352    215

in CDCl3