2-PHENYLPROPYL ISOBUTYRATE(65813-53-8) 1H NMR
Product Name2-PHENYLPROPYL ISOBUTYRATE
CAS65813-53-8
Molecular FormulaC13H18O2
Molecular Weight206.28
InChIInChI=1S/C13H18O2/c1-10(2)13(14)15-9-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKey LZTCJUAHYXNKRE-UHFFFAOYSA-N
SmilesC(OCC(C1=CC=CC=C1)C)(=O)C(C)C
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MassMS-NW-5685 2-phenylpropyl isobutyrate C13H18O2 (Mass of molecular ion: 206)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
27.0 4.7 28.0 1.2 39.0 3.7 41.0 8.5 42.0 1.4 43.0 51.4 44.0 1.5 51.0 3.3 63.0 1.1 65.0 1.6 70.0 1.0 71.0 47.4 72.0 2.3 77.0 6.6 78.0 4.1 79.0 4.3 91.0 13.1 92.0 1.3 103.0 5.2 104.0 4.5 105.0 27.9 106.0 3.1 115.0 1.4 117.0 7.1 118.0 100.0 119.0 11.5
90 MHz in CDCl3
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1H NMR 89.56 MHz C13 H18 O2 0.04 ml : 0.5 ml CDCl3 2-phenylpropyl isobutyrate 
Assign. Shift(ppm)
A 7.45 to 7.06 B *1 4.184 C *1 4.135 D 3.100 E 2.476 F 1.298 G *2 1.105 J *2 1.092 J(B,C)=-10.7HZ. J(B,D)=7.2HZ. J(C,D)=7.0HZ. J(D,F)=7.0HZ. J(E,G)=7.0HZ. J(E,J)=7.0HZ.
Hz ppm Int.656.69 7.333 33 655.13 7.315 43 653.31 7.295 134 651.38 7.274 147 649.50 7.253 896 648.56 7.242 954 646.63 7.221 195 645.75 7.211 133 645.25 7.205 128 643.38 7.184 75 642.81 7.178 76 641.19 7.160 67 388.13 4.334 33 380.94 4.254 45 377.38 4.214 302 374.94 4.187 296 370.19 4.134 347 368.00 4.109 340 364.19 4.067 35 357.19 3.989 42 288.00 3.216 57 280.94 3.137 111 273.88 3.059 109 267.00 2.982 56 237.06 2.647 37 230.00 2.569 80 222.94 2.490 115 215.94 2.412 96 209.13 2.336 55 119.69 1.337 977 112.69 1.259 886 102.25 1.142 929 100.88 1.127 1000 95.25 1.064 832 93.94 1.049 866
in CDCl3
liquid film
4880 A,200 M,liquid
