4-(1-ADAMANTYL)PHENOL(29799-07-3) ¹³C NMR

Product Name4-(1-ADAMANTYL)PHENOL

CAS 29799-07-3

Molecular FormulaC16H20O

Molecular Weight228.33

InChIInChI=1S/C16H20O/c17-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13,17H,5-10H2

InChIKey KZMYFIUFUAOZHP-UHFFFAOYSA-N

SmilesC1(O)=CC=C(C23CC4CC(CC(C4)C2)C3)C=C1

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Mass

MS-IW-9273          
p-(1-adamantyl)phenol
C16H20O             (Mass of molecular ion:    228)

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

      27.0       3.0
      28.0       1.9
      29.0       2.1
      39.0       5.6
      40.0       1.0
      41.0      11.0
      42.0       3.2
      43.0       2.2
      51.0       2.0
      53.0       2.8
      55.0       7.1
      56.0      12.1
      57.0       1.1
      63.0       1.1
      65.0       4.1
      66.0       1.1
      67.0       2.6
      69.0       3.6
      77.0       7.1
      78.0       2.1
      79.0       9.3
      80.0       1.0
      81.0       1.4
      84.0       9.6
      85.0       1.1
      89.0       1.0
      91.0       6.9
      91.5       1.1
      92.0       2.2
      93.0       6.3
      94.0       4.4
      95.0       1.2
      96.0       1.0
     103.0       1.3
     105.0       2.0
     107.0      14.7
     108.0       1.5
     115.0       3.3
     116.0       1.0
     117.0       1.1
     119.0       3.2
     120.0       1.8
     121.0       1.9
     127.0       1.9
     128.0       2.8
     129.0       1.4
     131.0       2.6
     133.0       2.4
     134.0      30.4
     135.0       4.3
     141.0       1.6
     142.0       1.0
     143.0       1.3
     144.0       1.6
     145.0       2.3
     152.0       3.3
     153.0      13.6
     154.0       2.0
     157.0       2.9
     158.0       2.7
     159.0       3.5
     169.0       1.1
     170.0       3.1
     171.0     100.0
     172.0      16.8
     173.0       2.0
     185.0       8.8
     186.0       1.9
     227.0       1.0
     228.0      91.3
     229.0      16.1
     230.0       1.5

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₆ H₂₀ O	0.038 g : 0.5 ml DMSO-d₆
p-(1-adamantyl)phenol

    Assign.     Shift(ppm)

      A             9.11
      B             7.120
      C             6.688
      D             2.022
      E             1.79
      F             1.70

     Hz     ppm     Int.

   3641.66   9.113    617
   2853.39   7.140     53
   2850.34   7.133    385
   2848.21   7.127    138
   2843.63   7.116    142
   2841.64   7.111    422
   2838.59   7.103     51
   2679.90   6.706     68
   2676.85   6.698    447
   2674.87   6.694    150
   2670.29   6.682    152
   2668.30   6.677    400
   2665.10   6.669     47
    808.11   2.023    303
    719.15   1.800   1000
    716.40   1.793    881
    695.95   1.742     68
    693.05   1.735     61
    691.99   1.732     61
    683.29   1.710    625
    681.30   1.705    617
    671.84   1.682     54
    671.54   1.681     54
    668.33   1.673     62

in DMSO-d6