498-21-5

甲基丁二酸(498-21-5)紅外圖譜(IR1)

產(chǎn)品名稱:甲基丁二酸

CAS:498-21-5

分子式:C5H8O4

分子量: 132.11

InChI:InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)

InChIKey: WXUAQHNMJWJLTG-UHFFFAOYSA-N

Smiles:C(O)(=O)C(C)CC(O)=O

Mass

MS-NW-1706          
methylsuccinic acid
C5H8O4              (Mass of molecular ion:    132)

   Source Temperature: 180 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      14.0       1.5
      15.0       4.1
      17.0       3.4
      18.0      15.1
      19.0       1.6
      25.0       1.0
      26.0       7.0
      27.0      39.0
      28.0       5.6
      29.0       5.8
      31.0       6.0
      37.0       4.2
      38.0       6.9
      39.0      37.9
      40.0      11.6
      41.0      81.4
      42.0     100.0
      43.0      33.7
      44.0       3.1
      45.0      41.4
      46.0       3.2
      47.0       1.5
      53.0       2.3
      55.0      33.2
      56.0       1.8
      57.0       3.0
      58.0      13.3
      59.0       3.3
      60.0      18.1
      63.0       5.3
      68.0       5.3
      69.0      22.0
      70.0      12.8
      71.0       2.4
      73.0      73.7
      74.0       2.7
      81.0       1.1
      83.0       1.2
      85.0       2.7
      86.0      64.1
      87.0      13.7
      88.0       9.1
      97.0       1.0
      99.0       1.4
     114.0      39.6
     115.0       7.6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₅ H₈ O₄	0.037 g : 0.5 ml DMSO-d₆
methylsuccinic acid

    Assign.     Shift(ppm)

      A            12.2
      B             2.668
      C     *1      2.502
      D     *1      2.309
      E             1.102
     
     J(B,C)=8.4HZ
     J(B,D)=5.7HZ
     J(C,D)=-16.7HZ

     Hz     ppm     Int.

   4861.05  12.164     47
   1077.39   2.696     64
   1071.52   2.682     89
   1070.06   2.678     96
   1069.14   2.676     97
   1064.38   2.664     99
   1063.28   2.661    108
   1061.82   2.657     94
   1056.14   2.643     86
   1048.99   2.625     24
   1012.54   2.534    192
   1004.30   2.513    315
    995.88   2.492    245
    987.45   2.471    202
    932.32   2.333    225
    926.64   2.319    218
    915.65   2.292    159
    909.97   2.277    143
    444.18   1.112   1000
    437.04   1.094    958

in DMSO-d6

in D2O