Benzyl isobutyrate(103-28-6) IR1

Product NameBenzyl isobutyrate

CAS 103-28-6

Molecular FormulaC11H14O2

Molecular Weight178.23

InChIInChI=1S/C11H14O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

InChIKey UIKJRDSCEYGECG-UHFFFAOYSA-N

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

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Mass

MS-NW-6368          
benzyl isobutyrate
C11H14O2            (Mass of molecular ion:    178)

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

      18.0       1.3
      27.0       5.3
      28.0       1.8
      39.0       6.9
      41.0       7.3
      42.0       1.5
      43.0      32.6
      44.0       1.4
      50.0       1.6
      51.0       4.4
      52.0       1.2
      63.0       2.4
      65.0       9.4
      70.0       1.0
      71.0      17.2
      77.0       5.9
      78.0       1.3
      79.0       6.0
      89.0       3.7
      90.0       8.5
      91.0     100.0
      92.0       8.2
     105.0       1.9
     107.0       5.0
     108.0      34.2
     109.0       2.7
     178.0      21.1
     179.0       2.6

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₁ H₁₄ O₂	0.05 ml : 0.5 ml CDCl₃
benzyl isobutyrate

    Assign.     Shift(ppm)

      A             7.32
      B             7.28
      C             5.096
      D             2.579
      E             1.173

     Hz     ppm     Int.

   2933.59   7.341     75
   2931.52   7.336    334
   2930.54   7.333    287
   2928.83   7.329    148
   2926.88   7.324    706
   2924.32   7.318     79
   2921.75   7.311     81
   2919.68   7.306     30
   2917.85   7.302    104
   2914.92   7.294     78
   2913.70   7.291     63
   2913.09   7.290     76
   2910.52   7.283     39
   2909.18   7.280     68
   2906.74   7.274     34
   2904.05   7.267     40
   2036.87   5.097    606
   1045.17   2.616     47
   1038.09   2.598    116
   1031.13   2.581    155
   1024.17   2.563    120
   1017.09   2.545     52
    472.66   1.183   1000
    470.09   1.177     65
    465.70   1.166    968
    463.13   1.159     95

in CDCl3