55066-56-3

3-甲基丁酸-4-甲苯酯(55066-56-3)核磁图(¹³CNMR)

产品名称:3-甲基丁酸-4-甲苯酯

CAS:55066-56-3

分子式:C12H16O2

分子量: 192.25

InChI:InChI=1S/C12H16O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3

InChIKey: MVDPTWHTUYDLTL-UHFFFAOYSA-N

Smiles:C(OC1=CC=C(C)C=C1)(=O)CC(C)C

¹HNMR

¹³CNMR

IR1

Mass

MS-NW-9467          
p-tolyl isovalerate
C12H16O2            (Mass of molecular ion:    192)

   Source Temperature: 250 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      27.0       2.1
      29.0       3.2
      39.0       2.7
      41.0       6.8
      43.0       3.0
      51.0       1.5
      52.0       1.0
      53.0       1.3
      55.0       1.0
      57.0      23.9
      58.0       1.0
      65.0       1.8
      69.0       1.8
      77.0       4.9
      78.0       1.3
      79.0       2.8
      80.0       1.9
      85.0       9.1
      90.0       1.3
      91.0       3.7
     107.0      13.0
     108.0     100.0
     109.0       9.8
     135.0       1.7
     192.0       6.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₂ H₁₆ O₂	0.05 ml : 0.5 ml CDCl₃
p-tolyl isovalerate

    Assign.     Shift(ppm)

      A             7.135
      B             6.939
      C             2.391
      D             2.306
      E             2.224
      F             1.035

     Hz     ppm     Int.

   2855.83   7.146    204
   2847.66   7.126    243
   2847.17   7.125    234
   2779.79   6.956     47
   2777.22   6.950    317
   2775.15   6.944    116
   2770.63   6.933    101
   2768.68   6.928    266
   2765.99   6.922     47
    959.72   2.402    357
    952.64   2.384    472
    921.75   2.307    693
    901.73   2.257     47
    895.02   2.240     78
    888.31   2.223     84
    880.86   2.205     67
    874.15   2.188     38
    417.36   1.045   1000
    410.64   1.028    968
    404.42   1.012     46

in CDCl3