Piperonyl acetone(55418-52-5) MS

Product NamePiperonyl acetone

CAS 55418-52-5

Molecular FormulaC11H12O3

Molecular Weight192.21

InChIInChI=1S/C11H12O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h4-6H,2-3,7H2,1H3

InChIKey TZJLGGWGVLADDN-UHFFFAOYSA-N

SmilesCC(=O)CCC1=CC=C2OCOC2=C1

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Mass

MS-IW-1754          
4-(3,4-methylenedioxyphenyl)-2-butanone
C11H12O3            (Mass of molecular ion:    192)

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

      39.0       3.4
      43.0      14.3
      50.0       1.5
      51.0       6.3
      53.0       1.3
      62.0       1.4
      63.0       4.1
      64.0       1.2
      65.0       6.1
      74.0       1.1
      77.0      10.7
      78.0       1.3
      79.0       2.8
      89.0       3.4
      91.0      12.5
      92.0       1.3
     105.0       5.3
     119.0      21.7
     120.0       2.7
     121.0       2.0
     122.0       5.7
     135.0     100.0
     136.0       9.0
     147.0       4.8
     148.0       2.3
     149.0      23.6
     150.0       2.4
     177.0       3.1
     191.0       1.3
     192.0      60.8
     193.0       7.5

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₁ H₁₂ O₃	0.052 g : 0.5 ml CDCl₃
4-(3,4-methylenedioxyphenyl)-2-butanone

    Assign.     Shift(ppm)

      A             6.709
      B             6.666
      C             6.622
      D             5.902
      E             2.800
      F             2.710
      G             2.127

     Hz     ppm     Int.

   2686.16   6.722    164
   2678.34   6.702    245
   2665.04   6.669    179
   2663.33   6.665    211
   2650.51   6.633    126
   2648.80   6.628    113
   2642.58   6.613     81
   2640.87   6.608     76
   2359.01   5.903    970
   1128.66   2.825     62
   1127.32   2.821     71
   1120.24   2.804    173
   1115.84   2.793     36
   1113.65   2.787    175
   1111.57   2.782     92
   1090.58   2.729     97
   1088.50   2.724    187
   1086.30   2.719     35
   1085.82   2.717     36
   1081.79   2.707    183
   1074.95   2.690     68
   1073.36   2.686     65
    850.22   2.128   1000

in CDCl3