50448-95-8

3-巰基丙酸-2-乙己酯(50448-95-8)質(zhì)譜(MS)

產(chǎn)品名稱:3-巰基丙酸-2-乙己酯

CAS:50448-95-8

分子式:C11H22O2S

分子量: 218.36

InChI:InChI=1S/C11H22O2S/c1-3-5-6-10(4-2)9-13-11(12)7-8-14/h10,14H,3-9H2,1-2H3

InChIKey: SUODCTNNAKSRHB-UHFFFAOYSA-N

Smiles:C(OCC(CC)CCCC)(=O)CCS

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-4056          
2-ethylhexyl 3-mercaptopropionate
C11H22O2S           (Mass of molecular ion:    218)

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

      27.0       8.6
      28.0       9.2
      29.0      14.3
      35.0       3.2
      39.0       3.2
      41.0      31.5
      42.0       7.8
      43.0      67.8
      44.0       2.5
      45.0       1.7
      46.0       1.1
      47.0       5.7
      53.0       1.5
      54.0       1.5
      55.0      35.6
      56.0      21.7
      57.0     100.0
      58.0       6.3
      59.0       2.2
      60.0       6.0
      61.0      34.1
      62.0       1.4
      63.0       1.9
      67.0       1.7
      68.0       1.9
      69.0      16.5
      70.0      50.3
      71.0      95.2
      72.0       6.0
      73.0       1.2
      82.0       5.0
      83.0      26.4
      84.0      13.9
      85.0       2.0
      87.0       1.7
      88.0      27.3
      89.0      29.8
      90.0       2.5
      91.0       1.5
      97.0       2.7
     105.0       1.0
     106.0      22.5
     107.0       9.8
     108.0       1.4
     111.0       1.1
     112.0      44.3
     113.0      24.0
     114.0       1.9
     129.0       1.2
     145.0       3.4
     161.0       1.3
     189.0       1.0
     218.0       1.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₁ H₂₂ O₂ S	0.05 ml : 0.5 ml CDCl₃
2-ethylhexyl 3-mercaptopropionate

    Assign.     Shift(ppm)

      A     *1      4.042
      B     *1      4.022
      C             2.772
      D             2.656
      E             1.637
      F             1.583
      G             1.365
      J             1.31
      K             1.29
      L             0.897

     Hz     ppm     Int.

   1620.85   4.056     32
   1615.60   4.043    253
   1613.53   4.038    251
   1609.86   4.029    253
   1607.54   4.023    250
   1602.54   4.010     33
   1596.68   3.996     31
   1120.61   2.804     79
   1119.63   2.802     82
   1112.92   2.785    253
   1111.21   2.781     89
   1106.81   2.770    162
   1106.20   2.768    193
   1105.22   2.766    152
   1104.49   2.764    237
   1098.75   2.750    142
   1097.78   2.747    141
   1067.87   2.673    242
   1067.26   2.671    240
   1061.28   2.656    357
   1054.57   2.639    128
   1053.47   2.636    131
    662.48   1.658    208
    654.17   1.637    373
    645.75   1.616    198
    638.92   1.599     43
    632.81   1.584     63
    626.83   1.569     54
    560.79   1.404     43
    559.69   1.401     42
    553.10   1.384    152
    546.75   1.369    125
    545.53   1.366    218
    539.06   1.349    139
    538.33   1.348    158
    534.67   1.338     37
    531.25   1.330    104
    526.25   1.317    131
    524.54   1.313    172
    523.44   1.310    150
    521.36   1.305    260
    520.14   1.302    280
    516.60   1.293    475
    506.96   1.269     56
    505.37   1.265     53
    365.97   0.916    476
    363.28   0.909    141
    358.52   0.898   1000
    351.07   0.879    435

in CDCl3