BENZYL ACETOACETATE(5396-89-4) IR1

Product NameBENZYL ACETOACETATE

CAS 5396-89-4

Molecular FormulaC11H12O3

Molecular Weight192.21

InChIInChI=1S/C11H12O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

InChIKey WOFAGNLBCJWEOE-UHFFFAOYSA-N

SmilesC(OCC1=CC=CC=C1)(=O)CC(=O)C

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Mass

MS2016-05381CM      
benzyl acetoacetate
C11H12O3            (Mass of molecular ion:    192)

   Source Temperature: 250 °C
   Sample Temperature: 250 °C
   Reservoir, 70 eV

      15.0       3.2
      27.0       2.7
      28.0       5.8
      29.0       1.2
      38.0       1.3
      39.0       7.0
      41.0       1.7
      42.0       2.7
      43.0      39.5
      44.0      20.2
      50.0       3.5
      51.0       9.0
      52.0       2.5
      53.0       1.1
      58.0      21.8
      59.0       3.4
      62.0       1.2
      63.0       4.2
      64.0       1.2
      65.0      14.3
      69.0       1.0
      74.0       1.1
      77.0      18.2
      78.0       4.6
      79.0      29.8
      80.0       2.7
      85.0       4.0
      89.0       6.5
      90.0      10.1
      91.0     100.0
      92.0       9.4
     104.0       1.4
     105.0       6.8
     106.0       5.8
     107.0      88.7
     108.0      27.0
     109.0       2.0
     148.0       2.4
     164.0      15.0
     165.0       1.7
     192.0       3.7

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₁ H₁₂ O₃	0.05 ml : 0.5 ml CDCl₃
benzyl acetoacetate

    Assign.     Shift(ppm)

      A             7.33
      B             5.151
      C             3.465
      D             2.200
     
     SMALL AMOUNT OF ENOL-FORM IS INCLUDED.

     Hz     ppm     Int.

    656.88   7.335   1000
    461.38   5.152    471
    416.69   4.653     27
    310.38   3.466    371
    197.13   2.202    691
    173.00   1.932     56
    172.38   1.925     52

in CDCl3