Isobutyl salicylate (87-19-4) IR2

Product NameIsobutyl salicylate

CAS 87-19-4

Molecular FormulaC11H14O3

Molecular Weight194.23

InChIInChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8,12H,7H2,1-2H3

InChIKey PTXDBYSCVQQBNF-UHFFFAOYSA-N

SmilesC(OCC(C)C)(=O)C1=CC=CC=C1O

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Mass

MS-NW-0901          
isobutyl salicylate
C11H14O3            (Mass of molecular ion:    194)

   Source Temperature: 280 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      27.0       4.1
      28.0       1.5
      29.0      11.6
      38.0       1.7
      39.0      12.6
      40.0       1.0
      41.0      13.1
      42.0       1.2
      43.0       2.2
      53.0       1.9
      55.0       1.5
      56.0       2.5
      57.0      11.8
      63.0       3.3
      64.0       3.9
      65.0      11.8
      92.0      14.2
      93.0       6.8
     120.0     100.0
     121.0      33.8
     122.0       2.9
     138.0      29.8
     139.0       2.7
     194.0      11.6
     195.0       1.4

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₁ H₁₄ O₃	0.04 ml : 0.5 ml CDCl₃
isobutyl salicylate

    Assign.     Shift(ppm)

      A            10.82
      B             7.848
      C             7.429
      D             6.97
      E             6.87
      F             4.127
      G             2.08
      J             1.030
     
     J(B,C)=1.8HZ. J(B,D)=0.5HZ. J(B,E)=7.8HZ. J(C,D)=8.4HZ.
     J(D,E)=1.2HZ. J(F,G)=6.5HZ. J(G,J)=6.6HZ.

     Hz     ppm     Int.

    969.25  10.823    403
    708.29   7.909     72
    707.78   7.903     76
    706.49   7.889     85
    706.07   7.884     86
    700.51   7.822     82
    700.00   7.816     90
    698.63   7.801     99
    698.12   7.796     96
    675.48   7.543     31
    675.05   7.538     32
    673.25   7.518     31
    668.38   7.463     42
    668.04   7.460     44
    666.59   7.443     76
    665.22   7.428     47
    664.88   7.424     46
    659.92   7.369     59
    659.58   7.365     62
    658.13   7.349     55
    657.79   7.345     54
    629.08   7.025     74
    628.56   7.019     96
    627.80   7.010    135
    627.28   7.005    120
    622.75   6.954    111
    621.56   6.941     71
    620.62   6.930     73
    620.10   6.924     78
    619.34   6.916     84
    618.91   6.911     77
    615.75   6.876     83
    614.98   6.867     99
    614.47   6.861     79
    613.70   6.853     76
    607.80   6.787     63
    606.60   6.774     56
    372.99   4.165    523
    366.41   4.092    548
    194.40   2.171     41
    187.65   2.096     50
    180.98   2.021     49
    174.40   1.948     31
     95.19   1.063   1000
     91.00   1.017     31
     89.98   1.005     34
     88.53   0.989    765

in CDCl3