Isobutyl salicylate (87-19-4) Raman
Product NameIsobutyl salicylate
CAS87-19-4
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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MassMS-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
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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
CCl4 solution
liquid film
4880 A,200 M,liquid
