異丁基苯(538-93-2)質(zhì)譜(MS)

產(chǎn)品名稱(chēng):異丁基苯

CAS:538-93-2

分子式:C10H14

分子量: 134.22

InChI:InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

InChIKey: KXUHSQYYJYAXGZ-UHFFFAOYSA-N

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

Mass

MS-NW-0147          
isobutylbenzene
C10H14              (Mass of molecular ion:    134)

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

      27.0       4.1
      28.0       1.4
      29.0       1.0
      39.0       7.5
      41.0       7.6
      43.0      13.6
      50.0       1.5
      51.0       4.5
      52.0       1.3
      56.0       1.5
      57.5       1.3
      58.0       1.1
      63.0       3.0
      64.0       1.0
      65.0      11.6
      77.0       3.0
      78.0       2.8
      89.0       2.4
      90.0       1.0
      91.0     100.0
      92.0      62.3
      93.0       4.3
     103.0       1.0
     105.0       1.0
     115.0       2.3
     117.0       1.6
     119.0       1.4
     134.0      26.9
     135.0       2.9

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₀ H₁₄	16.4 mg : 0.5 ml CDCl₃
isobutylbenzene

    Assign.     Shift(ppm)

      A             7.266
      B             7.18
      C             7.14
      D             2.470
      E             1.860
      F             0.901
     
     CONFIRMED BY LAOCN PROGRAM.

     Hz     ppm     Int.

   2912.60   7.288     45
   2907.23   7.275     31
   2905.52   7.271    119
   2899.41   7.255     39
   2897.95   7.252     92
   2875.12   7.195     41
   2873.78   7.191     31
   2867.68   7.176     56
   2860.35   7.158     39
   2859.01   7.154    102
   2858.40   7.153     75
   2857.54   7.151    105
   2852.42   7.138     37
   2851.93   7.137     45
   2851.32   7.135     63
   2850.83   7.134     84
   2850.22   7.132     72
   2849.49   7.130     61
    990.97   2.480    140
    983.76   2.462    150
    750.85   1.879     30
    750.49   1.878     31
    743.77   1.862     41
    737.18   1.845     34
    363.40   0.910   1000
    361.08   0.904     38
    359.13   0.899     40
    356.81   0.893    953
    354.49   0.888     37

in CDCl3