6140-61-0

2,2-二甲基-4-氰基丁醛(6140-61-0)質(zhì)譜(MS)

產(chǎn)品名稱:2,2-二甲基-4-氰基丁醛

CAS:6140-61-0

分子式:C7H11NO

分子量: 125.17

InChI:InChI=1S/C7H11NO/c1-7(2,6-9)4-3-5-8/h6H,3-4H2,1-2H3

InChIKey: HKJVKIURQSVEQB-UHFFFAOYSA-N

Smiles:C(#N)CCC(C)(C)C=O

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-3500          
4,4-dimethyl-5-oxovaleronitrile
C7H11NO             (Mass of molecular ion:    125)

   Source Temperature: 220 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      15.0       1.5
      26.0       2.3
      27.0      19.0
      28.0       7.6
      29.0      21.0
      30.0       1.6
      31.0       3.5
      37.0       1.2
      38.0       2.7
      39.0      23.4
      40.0       4.2
      41.0      78.1
      42.0      33.5
      43.0      21.1
      50.0       2.0
      51.0       4.2
      52.0       4.3
      53.0      12.9
      54.0      17.8
      55.0     100.0
      56.0      10.7
      57.0      36.4
      58.0       1.7
      59.0       1.3
      65.0       1.2
      66.0       1.3
      67.0       3.5
      68.0      15.4
      69.0      73.8
      70.0       5.0
      71.0       3.5
      72.0       1.8
      79.0       5.1
      80.0       2.5
      81.0       3.1
      82.0       7.5
      83.0       1.5
      85.0       1.2
      94.0       1.6
      96.0      91.7
      97.0      22.1
      98.0       2.5

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₁₁ N O	0.05 ml : 0.5 ml CDCl₃
4,4-dimethyl-5-oxovaleronitrile

    Assign.     Shift(ppm)

      A             9.446
      B             2.330
      C             1.896
      D             1.129

     Hz     ppm     Int.

   3775.02   9.446    348
    939.82   2.352    147
    935.67   2.342     34
    932.86   2.335    122
    932.13   2.333    177
    930.79   2.330    111
    927.86   2.322     38
    923.95   2.312    171
    765.75   1.917    165
    761.84   1.907     30
    759.03   1.900     94
    757.57   1.896    159
    754.15   1.888     35
    749.76   1.877    136
    451.42   1.130   1000

in CDCl3