1-Adamantyl methyl ketone(1660-04-4) IR2

Product Name1-Adamantyl methyl ketone

CAS 1660-04-4

Molecular FormulaC12H18O

Molecular Weight178.27

InChIInChI=1S/C12H18O/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3

InChIKey DACIGVIOAFXPHW-UHFFFAOYSA-N

SmilesC(=O)(C12CC3CC(CC(C3)C1)C2)C

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Mass

MS-NW-9169          
1-adamantyl methyl ketone
C12H18O             (Mass of molecular ion:    178)

   Source Temperature: 240 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      27.0       1.6
      29.0       1.4
      39.0       2.8
      41.0       5.2
      43.0       9.7
      53.0       2.1
      55.0       3.9
      65.0       1.5
      67.0       8.3
      69.0       2.3
      77.0       4.6
      78.0       1.2
      79.0      20.2
      80.0       1.7
      81.0       6.0
      91.0       4.2
      92.0       1.2
      93.0      19.5
      94.0       1.8
     105.0       1.0
     107.0       8.2
     135.0     100.0
     136.0      11.0
     160.0       1.1
     178.0       5.6

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₂ H₁₈ O	0.033 g : 0.5 ml CDCl₃
1-adamantyl methyl ketone

    Assign.     Shift(ppm)

      A             2.096
      B             2.047
      C             1.807
      D     *1      1.75
      E     *1      1.69

     Hz     ppm     Int.

    840.33   2.103     40
    837.89   2.097   1000
    826.05   2.067     32
    818.24   2.048     96
    723.63   1.811    321
    720.83   1.804    294
    707.76   1.771     45
    695.07   1.740    101
    680.54   1.703    101
    679.08   1.700     93
    676.64   1.694     56
    668.21   1.672     42
    664.43   1.663     24

in CDCl3