1-Adamantaneethanol(6240-11-5) MS

Product Name1-Adamantaneethanol

CAS 6240-11-5

Molecular FormulaC12H20O

Molecular Weight180.29

InChIInChI=1S/C12H20O/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11,13H,1-8H2

InChIKey ZBIDZPHRNBZTLT-UHFFFAOYSA-N

SmilesC12(CCO)CC3CC(CC(C3)C1)C2

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1-Adamantaneethanol(6240-11-5) MS
Mass

MS-NW-6252          
1-adamantaneethanol
C12H20O             (Mass of molecular ion:    180)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      27.0       2.3
      29.0       2.1
      31.0       1.7
      39.0       3.7
      41.0       6.8
      43.0       1.0
      51.0       1.0
      53.0       2.7
      55.0       4.1
      65.0       1.8
      67.0       6.6
      69.0       1.8
      77.0       4.8
      78.0       1.6
      79.0      14.8
      80.0       2.0
      81.0       4.8
      91.0       5.8
      92.0       3.5
      93.0      14.1
      94.0       1.9
      95.0       1.3
     105.0       5.7
     106.0       1.3
     107.0       5.7
     119.0       1.1
     135.0     100.0
     136.0      11.2
     152.0       8.6
     153.0       1.0
     162.0       1.1
     169.0       1.0

400 MHz in CDCl3

1-Adamantaneethanol(6240-11-5) MS

¹H NMR	399.65 MHz
C₁₂ H₂₀ O	0.039 g : 0.5 ml CDCl₃
1-adamantaneethanol

    Assign.     Shift(ppm)

      A             3.701
      B             1.940
      C     *1      1.70
      D     *1      1.63
      E             1.524
      F             1.50
      G             1.382

     Hz     ppm     Int.

   1488.77   3.726     39
   1486.82   3.721    425
   1483.03   3.711     56
   1479.25   3.702    440
   1478.52   3.700    290
   1475.22   3.692     57
   1474.00   3.689     46
   1471.56   3.683    432
    775.51   1.941    296
    685.91   1.717    171
    685.55   1.716    169
    674.68   1.689    298
    657.71   1.646    300
    645.51   1.616    137
    610.35   1.528   1000
    607.79   1.521    925
    600.71   1.504     68
    560.30   1.402    291
    556.64   1.393     45
    552.61   1.383    355
    548.83   1.374     49
    545.04   1.364    282

in CDCl3