4450-76-4

pentyl toluene-4-sulphonate(4450-76-4)核磁图(¹³CNMR)

产品名称:pentyl toluene-4-sulphonate

CAS:4450-76-4

分子式:C12H18O3S

分子量: 242.33

InChI:InChI=1S/C12H18O3S/c1-3-4-5-10-15-16(13,14)12-8-6-11(2)7-9-12/h6-9H,3-5,10H2,1-2H3

InChIKey: KOUCTZDKTJGHSS-UHFFFAOYSA-N

Smiles:C1(C)=CC=C(S(OCCCCC)(=O)=O)C=C1

¹HNMR

¹³CNMR

Mass

MS-IW-5296          
pentyl p-toluenesulfonate
C12H18O3S           (Mass of molecular ion:    242)

   Source Temperature: 220 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      27.0       5.9
      28.0       2.1
      29.0       9.4
      39.0      10.1
      40.0       1.4
      41.0      17.9
      42.0      20.1
      43.0      16.0
      49.0       1.3
      50.0       1.3
      51.0       3.3
      52.0       1.0
      53.0       1.5
      55.0      26.8
      56.0       1.8
      57.0       2.2
      62.0       1.0
      63.0       4.6
      64.0       1.5
      65.0      24.8
      66.0       1.5
      68.0       1.0
      69.0      11.6
      70.0      91.8
      71.0      11.3
      77.0       3.3
      79.0       2.7
      87.0       1.3
      89.0       5.9
      90.0       4.8
      91.0      99.4
      92.0      18.0
      93.0       2.7
     107.0       8.9
     108.0       7.1
     109.0       1.2
     139.0       1.7
     155.0      58.5
     156.0       5.8
     157.0       5.3
     172.0      24.2
     173.0     100.0
     174.0       9.7
     175.0       5.3

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₂ H₁₈ O₃ S	0.04 ml : 0.5 ml CDCl₃
pentyl p-toluenesulfonate

    Assign.     Shift(ppm)

      A             7.785
      B             7.351
      C             4.018
      D             2.441
      E             1.633
      F             1.28
      G             1.25
      J             0.845

     Hz     ppm     Int.

   3115.60   7.796    380
   3107.30   7.776    406
   2942.50   7.363    294
   2941.89   7.362    340
   2933.84   7.342    303
   2933.23   7.340    285
   1612.30   4.035    295
   1605.83   4.019    568
   1599.24   4.002    303
    975.83   2.442   1000
    666.75   1.669     38
    660.16   1.652    116
    652.95   1.634    171
    645.75   1.616    138
    639.04   1.599     52
    519.90   1.301     55
    518.43   1.298     51
    516.72   1.293     91
    511.11   1.279    204
    507.32   1.270    300
    503.78   1.261    292
    500.37   1.253    177
    496.70   1.243    107
    495.12   1.239     86
    490.11   1.227     51
    344.73   0.863    276
    341.55   0.855     89
    337.77   0.846    567
    330.44   0.827    208

in CDCl3

Shanghai Daken Advanced Materials Co.,Ltd

DAYANG CHEM (HANGZHOU) CO.,LTD

上海腾准生物科技有限公司

上海捷世凯生物科技有限公司

pentyl toluene-4-sulphonate(4450-76-4)核磁图(13CNMR)

pentyl toluene-4-sulphonate(4450-76-4)核磁图(¹³CNMR)