1003-67-4

4-甲基吡啶氧化物(1003-67-4)红外图谱(IR)

产品名称:4-甲基吡啶氧化物

CAS:1003-67-4

分子式:C6H7NO

分子量: 109.13

InChI:InChI=1S/C6H7NO/c1-6-2-4-7(8)5-3-6/h2-5H,1H3

InChIKey: IWYYIZOHWPCALJ-UHFFFAOYSA-N

Smiles:C1[N+]([O-])=CC=C(C)C=1

Mass

MS-NW-1264          
4-methylpyridine 1-oxide
C6H7NO              (Mass of molecular ion:    109)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      18.0       3.4
      26.0       3.0
      27.0      12.3
      28.0       5.8
      29.0       1.1
      30.0       1.7
      37.0       2.4
      38.0       4.9
      39.0      29.3
      40.0       5.7
      41.0       6.7
      42.0       1.4
      44.0       1.5
      49.0       1.2
      50.0       8.0
      51.0      14.3
      52.0       7.9
      53.0      27.8
      54.0      14.1
      55.0       1.4
      61.0       1.0
      62.0       2.0
      63.0       4.9
      64.0       2.7
      65.0      13.7
      66.0      14.4
      67.0       3.6
      77.0       7.6
      78.0       3.5
      80.0       9.2
      81.0       8.0
      82.0       2.5
      91.0       4.5
      92.0      10.3
      93.0      30.5
      94.0       2.1
     108.0       9.1
     109.0     100.0
     110.0       7.2

parameter in CCl4

¹H NMR	300 MHz
C₆ H₇ N O	in CCl₄
4-methylpyridine 1-oxide

    Parameter     ppm  Hz

      D(A)         7.87
      D(B)         6.97
       J(A,A')         1.8
       J(A,B)          6.4
       J(A,B')         0.4
       J(A',B)         0.4
       J(A',B')        6.4
       J(B,B')         2.8
     
      D(C)         2.30
     
     ABRAMOVITCH,R.A. & DAVIS,J.B. J.CHEM.SOC.B 1966, 1137
     J(A,A') AND J(B,B') : CA.VALUE.

     Hz     ppm     Int.

   2367.10   7.890     93
   2364.51   7.882    902
   2362.59   7.875    360
   2359.57   7.865    366
   2357.65   7.859    941
   2355.00   7.850    100
   2097.01   6.990    100
   2094.41   6.981    941
   2092.49   6.975    366
   2089.48   6.965    360
   2087.56   6.959    893
   2084.91   6.950     92
    689.98   2.300   1000

CCl4 solution