123-15-9

Methyl valeraldehyde (123-15-9) MS

Product NameMethyl valeraldehyde

CAS 123-15-9

Molecular FormulaC6H12O

Molecular Weight100.16

InChIInChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3

InChIKey FTZILAQGHINQQR-UHFFFAOYSA-N

SmilesC(=O)C(C)CCC

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Methyl valeraldehyde (123-15-9) MS
Mass

MS-NW-3267          
2-methylpentanal
C6H12O              (Mass of molecular ion:    100)

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

      15.0       1.0
      18.0       1.0
      26.0       1.5
      27.0      17.6
      28.0       2.1
      29.0      21.4
      30.0       2.5
      38.0       1.0
      39.0      11.4
      40.0       1.9
      41.0      27.2
      42.0       5.2
      43.0     100.0
      44.0       3.4
      53.0       1.9
      55.0      10.3
      56.0       1.7
      57.0      12.1
      58.0      90.1
      59.0       3.4
      67.0       1.3
      69.0       1.3
      70.0       1.2
      71.0      15.3
      72.0       1.0
      74.0       1.7
     100.0       2.0

400 MHz in CDCl3

Methyl valeraldehyde (123-15-9) MS

¹H NMR	399.65 MHz
C₆ H₁₂ O	0.05 ml : 0.5 ml CDCl₃
2-methylpentanal

    Assign.     Shift(ppm)

      A             9.621
      B             2.356
      C     *1      1.68
      D     *1      1.36
      E             1.091
      F             0.934

     Hz     ppm     Int.

   3846.28   9.625    475
   3844.30   9.620    456
    952.76   2.384     44
    950.78   2.380     49
    946.04   2.368     80
    944.06   2.363     86
    939.18   2.351     84
    937.19   2.346     82
    932.46   2.334     46
    930.33   2.328     41
    690.61   1.729     56
    683.59   1.711     74
    681.15   1.705     73
    678.10   1.697     67
    676.88   1.694     76
    674.44   1.688     69
    671.08   1.680     46
    558.32   1.398    111
    556.79   1.394     98
    552.67   1.383     95
    550.99   1.379    122
    550.54   1.378    123
    549.62   1.376    204
    548.25   1.372    170
    545.65   1.366    125
    544.89   1.364    106
    544.28   1.362    122
    542.76   1.359    241
    541.38   1.355    171
    540.62   1.353    126
    537.26   1.345    117
    536.80   1.344    118
    536.04   1.342    111
    535.43   1.340    129
    439.45   1.100   1000
    432.43   1.083    976
    380.55   0.953    336
    379.64   0.950    147
    378.42   0.947    143
    377.96   0.946    148
    376.43   0.942    130
    374.60   0.938    229
    373.54   0.935    585
    370.94   0.929    151
    368.96   0.924    124
    368.35   0.922    127
    366.21   0.917    368

in CDCl3