METHYL 4-ACETYLBENZOATE(3609-53-8) IR1

Product NameMETHYL 4-ACETYLBENZOATE

CAS 3609-53-8

Molecular FormulaC10H10O3

Molecular Weight178.18

InChIInChI=1S/C10H10O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-6H,1-2H3

InChIKey QNTSFZXGLAHYLC-UHFFFAOYSA-N

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

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Mass

MS-NW-6345          
methyl p-acetylbenzoate
C10H10O3            (Mass of molecular ion:    178)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      15.0       4.7
      18.0       1.3
      28.0       1.3
      38.0       1.5
      39.0       1.9
      43.0      17.1
      50.0       8.4
      51.0       3.2
      52.0       3.2
      59.0       1.4
      62.0       1.0
      63.0       1.9
      64.0       1.0
      65.0       2.1
      66.0       2.7
      74.0       3.4
      75.0       6.4
      76.0      10.0
      77.0       8.2
      89.0       1.3
      90.0       1.0
      91.0       7.0
      92.0       2.0
     103.0      12.7
     104.0       7.2
     105.0       2.5
     107.0       1.2
     119.0       6.7
     120.0       5.6
     132.0       1.2
     135.0      21.6
     136.0       2.5
     147.0      21.5
     148.0       2.3
     163.0     100.0
     164.0      10.6
     165.0       1.7
     175.0       1.3
     178.0      13.5
     179.0       1.6
     191.0       2.1
     194.0       1.0

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₀ H₁₀ O₃	0.042 g : 0.5 ml CDCl₃
methyl p-acetylbenzoate

    Assign.     Shift(ppm)

      A             8.10
      B             8.01
      C             3.948
      D             2.639

     Hz     ppm     Int.

    732.56   8.180     54
    731.69   8.170     39
    730.31   8.155     24
    726.19   8.109     35
    723.88   8.083    194
    722.88   8.072     68
    720.19   8.042     69
    719.19   8.031    189
    716.88   8.005     37
    712.75   7.959     25
    711.38   7.944     38
    710.50   7.934     54
    353.63   3.949    949
    236.38   2.640   1000

in CDCl3