鄰苯二甲酸丁芐酯(85-68-7)質(zhì)譜(MS)

產(chǎn)品名稱:鄰苯二甲酸丁芐酯

CAS:85-68-7

分子式:C19H20O4

分子量: 312.36

InChI:InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3

InChIKey: IRIAEXORFWYRCZ-UHFFFAOYSA-N

Smiles:C1(C(OCCCC)=O)=CC=CC=C1C(OCC1=CC=CC=C1)=O

Mass

MS-NW-8510          
benzyl butyl phthalate
C19H20O4            (Mass of molecular ion:    312)

   Source Temperature: 270 °C
   Sample Temperature: 140 °C
   Reservoir, 75 eV

      18.0       4.7
      27.0       1.9
      28.0       1.5
      29.0       8.4
      39.0       2.4
      41.0       8.3
      43.0       1.1
      50.0       1.7
      51.0       1.4
      55.0       1.9
      56.0       5.8
      57.0       6.2
      65.0       5.7
      76.0       4.1
      77.0       3.4
      79.0       1.5
      91.0      26.5
      92.0       3.0
      93.0       2.5
     104.0       7.2
     105.0       6.0
     106.0       1.4
     107.0       2.2
     121.0       2.2
     122.0       4.1
     123.0       5.8
     132.0       5.4
     133.0       1.0
     135.0       3.4
     136.0       1.2
     149.0     100.0
     150.0      10.1
     151.0       1.1
     178.0       1.8
     205.0       4.0
     206.0       9.6
     207.0       1.3
     223.0       2.6
     238.0       1.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₉ H₂₀ O₄	0.05 ml : 0.5 ml CDCl₃
benzyl butyl phthalate

    Assign.     Shift(ppm)

      A     *1      7.73
      B     *1      7.70
      C     *2      7.50
      D     *2      7.48
      E             7.410
      F             7.360
      G             7.322
      J             5.336
      K             4.186
      L             1.627
      M             1.376
      N             0.919

     Hz     ppm     Int.

   3095.34   7.746    147
   3094.97   7.745    157
   3093.14   7.740    136
   3090.70   7.734    156
   3089.97   7.732    141
   3088.75   7.729    136
   3086.43   7.723    192
   3085.94   7.722    188
   3082.76   7.714    159
   3082.28   7.713    179
   3079.96   7.707    130
   3078.74   7.704    133
   3077.76   7.702    148
   3075.44   7.696    153
   3073.73   7.692    183
   3073.24   7.690    172
   3005.37   7.521     82
   3000.12   7.507    285
   2998.90   7.504    292
   2997.80   7.502    242
   2995.00   7.495    384
   2992.19   7.488    217
   2990.97   7.484    241
   2989.99   7.482    231
   2984.74   7.469     58
   2968.38   7.428    164
   2966.55   7.423    194
   2964.60   7.418     94
   2960.21   7.408    336
   2959.23   7.405    302
   2958.74   7.404    316
   2956.42   7.398     67
   2949.83   7.382    165
   2948.36   7.378    155
   2947.75   7.376    151
   2946.04   7.372     87
   2943.36   7.365    101
   2942.14   7.362    279
   2941.28   7.360    416
   2939.70   7.356    163
   2935.42   7.345    138
   2933.96   7.342    219
   2931.64   7.336    160
   2930.05   7.332    209
   2928.34   7.328    117
   2926.03   7.322     69
   2923.10   7.315    160
   2132.69   5.337    871
   1679.93   4.204    331
   1673.10   4.187    645
   1666.38   4.170    334
    664.67   1.664     66
    657.59   1.646    175
    655.03   1.640     69
    651.61   1.631    173
    650.63   1.628    216
    648.32   1.623    127
    644.90   1.614     82
    642.82   1.609    185
    636.11   1.592     81
    561.28   1.405    144
    555.54   1.391     93
    553.59   1.386    204
    548.22   1.372     95
    546.02   1.367    212
    538.70   1.348    136
    374.76   0.938    521
    367.31   0.920   1000
    359.99   0.901    442

in CDCl3