5205-11-8

苯甲酸3-甲基-2-丁烯酯(5205-11-8)质谱(MS)

产品名称:苯甲酸3-甲基-2-丁烯酯

CAS:5205-11-8

分子式:C12H14O2

分子量: 190.24

InChI:InChI=1S/C12H14O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3

InChIKey: INVWRXWYYVMFQC-UHFFFAOYSA-N

Smiles:C(OC(=O)C1=CC=CC=C1)/C=C(/C)\C

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-2172          
3-methyl-2-butenyl benzoate
C12H14O2            (Mass of molecular ion:    190)

   Source Temperature: 230 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      27.0       3.1
      29.0       1.8
      39.0       4.6
      40.0       2.6
      41.0      20.2
      42.0       2.0
      50.0       2.3
      51.0       8.0
      53.0       7.4
      67.0      19.8
      68.0      53.7
      69.0      30.8
      70.0       1.6
      76.0       1.1
      77.0      25.6
      78.0       2.2
      79.0       1.1
      85.0       6.7
     105.0     100.0
     106.0       8.1
     122.0       1.1
     123.0       3.2
     131.0       1.1
     145.0       1.0
     190.0       3.8

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₂ H₁₄ O₂	0.05 ml : 0.5 ml CDCl₃
3-methyl-2-butenyl benzoate

    Assign.     Shift(ppm)

      A             8.047
      B             7.493
      C             7.389
      D             5.464
      E             4.815
      F     *1      1.76
      G     *1      1.74

     Hz     ppm     Int.

   3221.80   8.062     86
   3220.09   8.058    474
   3219.48   8.056    387
   3218.75   8.054    557
   3217.53   8.051    241
   3217.04   8.050    209
   3213.75   8.042    173
   3211.67   8.037    585
   3210.33   8.033    526
   3004.88   7.519     81
   3003.54   7.516    156
   3002.20   7.513     93
   2998.17   7.502    104
   2996.22   7.498    305
   2994.14   7.492    129
   2990.11   7.482    167
   2988.77   7.479    286
   2987.43   7.476    150
   2961.91   7.412    102
   2960.69   7.409    350
   2960.21   7.408    395
   2958.62   7.404    198
   2956.30   7.398     37
   2953.49   7.391    337
   2952.27   7.388    547
   2950.93   7.384    205
   2946.66   7.374    133
   2944.95   7.369    303
   2944.21   7.367    223
   2943.36   7.365    106
   2194.46   5.491     35
   2193.12   5.488     81
   2191.65   5.484    108
   2190.31   5.481     85
   2188.84   5.477     55
   2187.26   5.473     83
   2185.79   5.470    164
   2184.45   5.466    213
   2182.98   5.463    170
   2181.64   5.459     88
   2180.18   5.456     63
   2178.71   5.452     99
   2177.25   5.448    123
   2175.90   5.445     96
   2174.44   5.441     48
   1926.64   4.821    431
   1919.43   4.803    414
    704.96   1.764    969
    703.86   1.762    922
    698.85   1.749    982
    697.88   1.747   1000

in CDCl3