1459-55-8

P-(1-ADAMANTYL)TOLUENE(1459-55-8) MS

Product NameP-(1-ADAMANTYL)TOLUENE

CAS 1459-55-8

Molecular FormulaC17H22

Molecular Weight226.36

InChIInChI=1S/C17H22/c1-12-2-4-16(5-3-12)17-9-13-6-14(10-17)8-15(7-13)11-17/h2-5,13-15H,6-11H2,1H3

InChIKey RFQXTZGKFOTWFL-UHFFFAOYSA-N

SmilesC12(C3=CC=C(C)C=C3)CC3CC(CC(C3)C1)C2

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P-(1-ADAMANTYL)TOLUENE(1459-55-8) MS
Mass

MS-IW-9280          
1-(p-tolyl)adamantane
C17H22              (Mass of molecular ion:    226)

   Source Temperature: 140 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      27.0       1.5
      29.0       1.3
      39.0       2.9
      41.0       5.7
      51.0       1.5
      53.0       2.2
      55.0       1.8
      65.0       3.0
      67.0       2.2
      77.0       6.5
      78.0       2.4
      79.0       7.5
      80.0       1.0
      81.0       1.1
      84.0       1.1
      89.0       1.3
      90.0       1.3
      91.0      10.8
      92.0       3.8
      93.0       3.5
      94.0      10.2
      95.0       1.5
     103.0       1.2
     105.0      13.7
     106.0       1.8
     115.0       5.9
     116.0       2.2
     117.0       3.8
     118.0       1.5
     119.0       2.2
     121.0       2.2
     127.0       1.5
     128.0       4.9
     129.0       4.2
     130.0       1.0
     131.0       2.1
     132.0      23.1
     133.0       5.2
     134.0       2.0
     141.0       3.7
     142.0       2.4
     143.0       2.5
     152.0       1.9
     153.0       3.3
     154.0       6.4
     155.0       4.5
     156.0       2.9
     157.0       3.4
     165.0       1.1
     167.0       2.4
     168.0       4.0
     169.0     100.0
     170.0      19.0
     171.0       2.2
     183.0      10.0
     184.0       2.8
     211.0       1.5
     226.0      73.9
     227.0      13.8
     228.0       1.2

400 MHz in CDCl3

P-(1-ADAMANTYL)TOLUENE(1459-55-8) MS

¹H NMR	399.65 MHz
C₁₇ H₂₂	0.040 g : 0.5 ml CDCl₃
1-(p-tolyl)adamantane

    Assign.     Shift(ppm)

      A             7.254
      B             7.128
      C             2.313
      D             2.080
      E             1.898
      F     *1      1.77
      G     *1      1.75

     Hz     ppm     Int.

   2906.49   7.273     52
   2904.05   7.267    285
   2902.22   7.262    106
   2897.71   7.251    126
   2895.75   7.246    400
   2893.55   7.241     69
   2852.66   7.138    281
   2852.05   7.137    301
   2844.12   7.117    238
   2843.51   7.116    195
    924.68   2.314   1000
    831.30   2.081    236
    760.01   1.902    798
    757.20   1.895    744
    718.51   1.798     78
    706.30   1.768    303
    703.00   1.760    317
    701.29   1.755    284
    700.07   1.752    317
    690.92   1.729     60
    688.11   1.722     81

in CDCl3