Cyclohexylbenzene(827-52-1) ¹³C NMR

Product NameCyclohexylbenzene

CAS 827-52-1

Molecular FormulaC12H16

Molecular Weight160.26

InChIInChI=1S/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2

InChIKey IGARGHRYKHJQSM-UHFFFAOYSA-N

SmilesC1(C2CCCCC2)=CC=CC=C1

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Mass

MS-NW-3826          
cyclohexylbenzene
C12H16              (Mass of molecular ion:    160)

   Source Temperature: 270 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      27.0       5.4
      29.0       3.3
      39.0       7.9
      41.0      10.5
      50.0       2.0
      51.0       5.8
      52.0       1.8
      53.0       2.8
      54.0       2.9
      55.0       3.0
      63.0       2.8
      64.0       1.1
      65.0       5.6
      67.0       6.9
      68.0       2.4
      69.0       5.2
      76.0       1.0
      77.0       7.5
      78.0       8.9
      79.0       2.9
      81.0       1.6
      82.0       5.6
      89.0       1.6
      91.0      51.7
      92.0      21.5
      93.0       1.9
     102.0       1.6
     103.0       6.9
     104.0     100.0
     105.0      14.1
     106.0       1.2
     115.0      10.4
     116.0       3.5
     117.0      80.0
     118.0      15.2
     119.0       1.7
     128.0       1.8
     129.0       2.3
     130.0       1.2
     131.0       8.3
     132.0       2.8
     145.0       1.4
     160.0      69.8
     161.0       9.4

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₂ H₁₆	0.04 ml : 0.5 ml CDCl₃
cyclohexylbenzene

    Assign.     Shift(ppm)

      A          7.47 to 7.00
      B             2.47
      C          2.08 to 1.60
      D          1.60 to 1.05

     Hz     ppm     Int.

    661.88   7.391     31
    659.25   7.361     41
    655.38   7.318     31
    653.94   7.302     79
    652.00   7.281    109
    650.88   7.268     96
    649.75   7.255    188
    646.69   7.221   1000
    645.75   7.211    908
    642.75   7.177    257
    642.31   7.172    187
    641.06   7.158     82
    640.50   7.152     84
    639.88   7.145     77
    638.81   7.133     69
    637.81   7.122     82
    637.31   7.117     57
    222.75   2.488     35
    162.69   1.817    205
    132.75   1.483     97
    124.25   1.388    207
    115.94   1.295    173

in CDCl3