METYRAPONE(54-36-4) IR1

Product NameMETYRAPONE

CAS 54-36-4

Molecular FormulaC14H14N2O

Molecular Weight226.27

InChIInChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3

InChIKey FJLBFSROUSIWMA-UHFFFAOYSA-N

SmilesC(C1=CC=CN=C1)(=O)C(C)(C1=CC=CN=C1)C

Request For Quotation

Mass

MS-NW-7032          
2-methyl-1,2-di(3-pyridyl)-1-propanone
C14H14N2O           (Mass of molecular ion:    226)

   Source Temperature: 160 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      18.0       1.5
      27.0       4.6
      28.0       3.1
      39.0       9.4
      40.0       1.1
      41.0      11.9
      50.0       5.2
      51.0      24.0
      52.0       6.4
      53.0       4.3
      63.0       1.9
      65.0       7.6
      77.0       6.8
      78.0      37.1
      79.0       8.8
      80.0       9.4
      91.0       3.8
      92.0      39.8
      93.0       4.3
     104.0       5.9
     105.0       1.7
     106.0      93.2
     107.0       6.4
     117.0       1.5
     118.0       4.4
     119.0       3.0
     120.0     100.0
     121.0       9.3
     226.0      57.0
     227.0      10.0

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₄ H₁₄ N₂ O	0.046 g : 0.5 ml CDCl₃
2-methyl-1,2-di(3-pyridyl)-1-propanone

    Assign.     Shift(ppm)

      A             8.685
      B             8.62
      C             8.61
      D             8.56
      E             7.790
      F             7.609
      G             7.30
      J             7.23
      K             1.675
     
     J(A,E)=2.3HZ, J(A,J)=0.9HZ, J(B,F)=2.5HZ, J(B,G)=0.9HZ, J(C,E)=1.7HZ,
     J(C,J)=4.8HZ, J(D,F)=1.7HZ, J(D,G)=4.8HZ, J(E,J)=8.0HZ, J(F,G)=8.0HZ

     Hz     ppm     Int.

    779.38   8.703     47
    779.25   8.701     47
    778.50   8.693     50
    777.00   8.676     55
    776.19   8.667     54
    773.50   8.637     81
    771.81   8.618     90
    770.94   8.609     54
    770.00   8.598     50
    768.75   8.584     64
    767.06   8.565     53
    765.25   8.545     44
    763.56   8.526     45
    704.31   7.865     30
    702.56   7.845     34
    702.00   7.839     31
    696.25   7.775     40
    694.56   7.756     43
    694.00   7.749     43
    692.25   7.730     37
    680.50   7.599     40
    678.81   7.580     40
    678.00   7.571     41
    676.31   7.552     36
    660.44   7.375     42
    659.50   7.364     41
    655.63   7.321     54
    654.81   7.312     39
    653.56   7.298     44
    652.69   7.288     52
    648.75   7.244     38
    647.81   7.234     54
    645.56   7.209     32
    644.63   7.198     30
    150.06   1.676   1000

KBr disc