26473-47-2

3-巯基异丁酸(26473-47-2)核磁图(¹³CNMR)

产品名称:3-巯基异丁酸

CAS:26473-47-2

分子式:C4H8O2S

分子量: 120.17

InChI:InChI=1S/C4H8O2S/c1-3(2-7)4(5)6/h3,7H,2H2,1H3,(H,5,6)

InChIKey: MHRDCHHESNJQIS-UHFFFAOYSA-N

Smiles:C(O)(=O)C(C)CS

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-8189          
3-mercapto-2-methylpropionic acid
C4H8O2S             (Mass of molecular ion:    120)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       1.5
      18.0       2.9
      26.0       2.9
      27.0      14.8
      28.0      12.4
      29.0       5.5
      30.0       4.2
      31.0       2.1
      32.0       1.2
      33.0       1.8
      34.0       2.5
      35.0       1.3
      37.0       1.7
      38.0       3.2
      39.0      26.9
      40.0       5.8
      41.0      77.8
      42.0     100.0
      43.0      14.6
      44.0       2.4
      45.0      37.5
      46.0      11.0
      47.0      67.1
      48.0       2.6
      49.0       3.3
      53.0       1.0
      55.0       9.5
      56.0      20.8
      57.0       4.0
      58.0       4.7
      59.0       8.7
      60.0       3.1
      61.0       1.4
      63.0       1.0
      68.0       3.9
      69.0      10.5
      71.0       3.4
      73.0      36.4
      74.0      79.5
      75.0      13.2
      76.0       1.9
      78.0       1.3
      85.0       1.6
      86.0       3.5
      87.0      20.6
      88.0       1.0
     102.0      59.6
     103.0       6.7
     104.0       3.3
     105.0       1.0
     120.0      87.0
     121.0       5.3
     122.0       4.5

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₄ H₈ O₂ S	0.05 ml : 0.5 ml CDCl₃
3-mercapto-2-methylpropionic acid

    Assign.     Shift(ppm)

      A            11.9
      B     *1      2.80
      C             2.73
      D     *1      2.67
      E             1.580
      F             1.293

     Hz     ppm     Int.

   4739.43  11.859     78
   1136.00   2.843     42
   1129.59   2.827     99
   1127.57   2.822     65
   1123.36   2.811     97
   1120.98   2.805    109
   1117.13   2.796    112
   1114.93   2.790     79
   1108.34   2.774    158
   1105.59   2.767     38
   1100.65   2.755     45
   1099.00   2.750    110
   1093.69   2.737    136
   1092.22   2.733    122
   1086.91   2.720    176
   1080.50   2.704    115
   1077.39   2.696    132
   1075.00   2.690     44
   1073.72   2.687     35
   1072.07   2.683     55
   1068.78   2.675    151
   1064.75   2.665    117
   1063.65   2.662    101
   1059.44   2.651     69
   1056.14   2.643    105
   1050.83   2.630     64
    639.98   1.602    189
    631.37   1.580    326
    622.77   1.559    162
    520.74   1.303    915
    513.78   1.286   1000

in CDCl3