2174-58-5

(S)-(-)-甲基丁二酸(2174-58-5)核磁圖(¹³CNMR)

產(chǎn)品名稱:(S)-(-)-甲基丁二酸

CAS:2174-58-5

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)/t3-/m0/s1

InChIKey: WXUAQHNMJWJLTG-VKHMYHEASA-N

Smiles:C(O)(=O)[C@@H](C)CC(O)=O

Mass

MS-IW-9072          
(S)-(-)-methylsuccinic acid
C5H8O4              (Mass of molecular ion:    132)

   Source Temperature: 150 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      14.0       1.0
      15.0       2.2
      17.0       5.1
      18.0      24.2
      26.0       4.8
      27.0      17.8
      28.0       5.9
      29.0       2.9
      31.0       1.5
      37.0       2.5
      38.0       3.9
      39.0      17.4
      40.0       7.8
      41.0      40.7
      42.0     100.0
      43.0      17.9
      44.0       1.9
      45.0      22.9
      46.0       1.1
      53.0       1.1
      55.0      13.1
      58.0       4.8
      60.0       6.0
      63.0       2.5
      68.0       1.8
      69.0       8.0
      70.0      10.2
      71.0       1.2
      73.0      22.1
      85.0       1.1
      86.0      27.6
      87.0       5.3
      88.0       2.2
     114.0      16.6
     115.0       4.7

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₅ H₈ O₄	0.040 g : 0.5 ml DMSO-d₆
(S)-(-)-methylsuccinic acid

    Assign.     Shift(ppm)

      A            12.2
      B             2.666
      C     *1      2.500
      D     *1      2.307
      E             1.101
     
     SIGNAL C OVERLAPPED BY SOLVENT PEAKS

     Hz     ppm     Int.

   4861.97  12.166     79
   1077.02   2.695     64
   1071.16   2.681     86
   1069.69   2.677     94
   1068.59   2.674     99
   1064.01   2.663     97
   1062.92   2.660    109
   1061.45   2.656     99
   1055.77   2.642     90
   1012.36   2.534    200
   1008.70   2.524     41
   1007.05   2.520     81
   1005.03   2.515    123
   1003.94   2.513    195
   1001.74   2.507     44
    995.69   2.492    263
    987.27   2.471    221
    931.58   2.331    238
    926.09   2.318    233
    914.92   2.290    172
    909.42   2.276    155
    444.00   1.111   1000
    436.85   1.094    968

in DMSO-d6