25333-24-8

3-苯基丙酸甲酯(25333-24-8)质谱(MS)

产品名称:3-苯基丙酸甲酯

CAS:25333-24-8

分子式:C11H12O3

分子量: 192.21

InChI:InChI=1S/C11H12O3/c1-14-11(13)8-7-10(12)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3

InChIKey: XVRCVKWYKYJEIG-UHFFFAOYSA-N

Smiles:C1C=C(C(=O)CCC(=O)OC)C=CC=1

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-4774          
methyl 3-benzoylpropionate
C11H12O3            (Mass of molecular ion:    192)

   Source Temperature: 210 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       1.2
      27.0       1.5
      50.0       2.2
      51.0       8.1
      55.0       2.7
      59.0       1.2
      76.0       1.4
      77.0      32.4
      78.0       2.6
      87.0       1.0
     105.0     100.0
     106.0       7.9
     115.0       2.4
     131.0       1.1
     133.0       2.4
     160.0       2.9
     161.0      14.5
     162.0       1.7
     174.0       1.2
     192.0       6.3
     193.0       1.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₁ H₁₂ O₃	0.05 ml : 0.5 ml CDCl₃
methyl 3-benzoylpropionate

    Assign.     Shift(ppm)

      A             7.926
      B             7.554
      C             7.455
      D             3.691
      E             3.310
      F             2.757

     Hz     ppm     Int.

   3194.46   7.994     35
   3192.63   7.989    175
   3191.28   7.986    202
   3186.28   7.973     69
   3184.33   7.968    233
   3182.86   7.965    198
   3029.05   7.580     30
   3027.71   7.576     55
   3026.49   7.573     33
   3022.46   7.563     41
   3020.39   7.558    127
   3018.43   7.553     46
   3014.28   7.543     62
   3012.94   7.539    105
   3011.72   7.536     56
   2988.04   7.477     41
   2986.21   7.473    165
   2984.74   7.469     76
   2979.74   7.456    137
   2978.52   7.453    230
   2972.78   7.439     48
   2971.07   7.435    108
   2970.34   7.433     77
   1475.22   3.692   1000
   1329.71   3.328    202
   1323.12   3.311    372
   1316.41   3.294    238
   1108.40   2.774    202
   1101.81   2.757    338
   1095.21   2.741    179

in CDCl3