4676-39-5

胡椒基丙酮(4676-39-5)質(zhì)譜(MS)

產(chǎn)品名稱:胡椒基丙酮

CAS:4676-39-5

分子式:C10H10O3

分子量: 178.18

InChI:InChI=1S/C10H10O3/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5H,4,6H2,1H3

InChIKey: XIYKRJLTYKUWAM-UHFFFAOYSA-N

Smiles:C(C1=CC=C2OCOC2=C1)C(=O)C

¹HNMR

¹³CNMR

IR1

Mass

MS-NW-9486          
methyl piperonyl ketone
C10H10O3            (Mass of molecular ion:    178)

   Source Temperature: 260 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      39.0       1.5
      43.0      10.1
      50.0       2.1
      51.0       9.5
      63.0       1.0
      65.0       1.1
      67.0       1.7
      76.0       1.3
      77.0      17.7
      78.0       2.2
      79.0       5.5
     105.0       6.5
     106.0       1.1
     135.0     100.0
     136.0      10.4
     149.0       1.9
     178.0      26.1
     179.0       3.1

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₀ H₁₀ O₃	0.05 ml : 0.5 ml CDCl₃
methyl piperonyl ketone

    Assign.     Shift(ppm)

      A             6.748
      B             6.669
      C             6.629
      D             5.910
      E             3.588
      F             2.131

     Hz     ppm     Int.

   2701.87   6.761    203
   2701.42   6.760    210
   2693.79   6.741    272
   2666.63   6.673    220
   2666.17   6.672    233
   2664.49   6.668    248
   2653.66   6.640    161
   2653.05   6.639    125
   2652.44   6.637    105
   2651.82   6.636    153
   2651.21   6.634     95
   2646.33   6.622     71
   2645.72   6.621    137
   2645.11   6.619     93
   2644.50   6.618     79
   2643.89   6.616    109
   2362.21   5.911    944
   1434.33   3.589    520
    851.75   2.132   1000

in CDCl3

liquid film

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胡椒基丙酮(4676-39-5)質(zhì)譜(MS)