1078-71-3

庚基苯(1078-71-3)核磁图(¹HNMR)

产品名称:庚基苯

CAS:1078-71-3

分子式:C13H20

分子量: 176.3

InChI:InChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5,7,10H2,1H3

InChIKey: LBNXAWYDQUGHGX-UHFFFAOYSA-N

Smiles:C1(CCCCCCC)=CC=CC=C1

Mass

MS-NW-2713          
heptylbenzene
C13H20              (Mass of molecular ion:    176)

   Source Temperature: 280 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      27.0       4.1
      28.0       1.8
      29.0       5.0
      39.0       3.9
      41.0       7.9
      42.0       1.1
      43.0      21.6
      51.0       2.1
      55.0       2.9
      56.0       1.6
      57.0       2.6
      63.0       1.0
      65.0       6.1
      77.0       3.6
      78.0       5.5
      79.0       2.9
      85.0       1.3
      91.0      90.0
      92.0     100.0
      93.0       8.1
     103.0       1.8
     104.0       3.3
     105.0      10.5
     106.0       1.8
     117.0       1.2
     119.0       2.2
     133.0       5.2
     134.0       1.3
     176.0      26.6
     177.0       3.9

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₃ H₂₀	0.04 ml : 0.5 ml CDCl₃
heptylbenzene

    Assign.     Shift(ppm)

      A          7.39 to 7.02
      B             2.59
      C             1.60
      D          1.48 to 1.05
      E             0.88

     Hz     ppm     Int.

    657.94   7.347     65
    655.63   7.321     39
    654.63   7.310     43
    652.69   7.288     64
    649.94   7.258    174
    647.75   7.233    146
    645.50   7.208   1000
    644.00   7.191    959
    641.75   7.166    214
    640.50   7.152    160
    639.94   7.146    139
    638.06   7.125    110
    637.44   7.118     84
    636.69   7.110    105
    631.25   7.049     34
    239.75   2.677    111
    236.25   2.638     33
    233.06   2.603    218
    225.00   2.513    210
    142.75   1.594     92
    116.19   1.298    728
     83.81   0.936    154
     78.44   0.876    523
     72.25   0.807    108

in CDCl3