2-PHENYLPROPYL BUTYRATE(80866-83-7) MS
Product Name2-PHENYLPROPYL BUTYRATE
CAS80866-83-7
Molecular FormulaC13H18O2
Molecular Weight206.28
InChIInChI=1S/C13H18O2/c1-3-7-13(14)15-10-11(2)12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3
InChIKey SKLXPNZDCBPHCS-UHFFFAOYSA-N
SmilesC(OCC(C1=CC=CC=C1)C)(=O)CCC
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MassMS-NW-5576 2-phenylpropyl butyrate C13H18O2 (Mass of molecular ion: 206)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
27.0 5.8 28.0 1.2 39.0 4.1 41.0 8.6 42.0 1.2 43.0 37.3 44.0 1.2 51.0 3.1 65.0 1.7 71.0 65.0 72.0 3.0 77.0 6.3 78.0 4.0 79.0 4.3 91.0 11.9 92.0 1.0 103.0 4.9 104.0 3.8 105.0 29.9 106.0 3.0 115.0 1.3 117.0 7.0 118.0 100.0 119.0 11.8
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 butyrate 
Assign. Shift(ppm)
A 7.30 to 7.18 B *1 4.20 C *1 4.12 D 3.085 E 2.226 F 1.59 G 1.295 J 0.895 J(B,C) = 10.8 HZ, J(B,D) = J(C,D) = 7.1 HZ, J(D,G) = 7.0 HZ
Hz ppm Int.656.63 7.332 35 655.00 7.314 47 653.38 7.296 135 651.25 7.272 174 649.50 7.253 901 648.56 7.242 900 646.56 7.220 166 645.63 7.209 107 645.13 7.204 106 643.19 7.182 66 642.69 7.177 65 641.06 7.158 60 381.50 4.260 34 377.88 4.220 271 375.63 4.195 270 370.75 4.140 310 368.69 4.117 306 357.94 3.997 34 287.13 3.207 59 279.94 3.126 116 273.00 3.049 114 266.06 2.971 61 208.19 2.325 118 207.19 2.314 122 200.13 2.235 280 193.50 2.161 219 192.81 2.153 209 160.94 1.798 37 154.38 1.724 65 153.44 1.714 89 150.44 1.680 44 146.50 1.636 183 145.50 1.625 101 139.50 1.558 133 138.75 1.550 125 138.31 1.545 153 133.00 1.486 45 131.63 1.470 109 124.81 1.394 37 119.38 1.333 1000 112.38 1.255 901 86.38 0.965 342 79.50 0.888 730 78.88 0.881 376 72.63 0.811 117 71.81 0.802 200 70.81 0.791 91
in CDCl3
liquid film
4880 A,200 M,liquid
