ISOVALERIC ACID P-TOLYL ESTER(55066-56-3) IR1
Product NameISOVALERIC ACID P-TOLYL ESTER
CAS55066-56-3
Molecular FormulaC12H16O2
Molecular Weight192.25
InChIInChI=1S/C12H16O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
InChIKey MVDPTWHTUYDLTL-UHFFFAOYSA-N
SmilesC(OC1=CC=C(C)C=C1)(=O)CC(C)C
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MassMS-NW-9467 p-tolyl isovalerate C12H16O2 (Mass of molecular ion: 192)
Source Temperature: 250 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 2.1 29.0 3.2 39.0 2.7 41.0 6.8 43.0 3.0 51.0 1.5 52.0 1.0 53.0 1.3 55.0 1.0 57.0 23.9 58.0 1.0 65.0 1.8 69.0 1.8 77.0 4.9 78.0 1.3 79.0 2.8 80.0 1.9 85.0 9.1 90.0 1.3 91.0 3.7 107.0 13.0 108.0 100.0 109.0 9.8 135.0 1.7 192.0 6.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C12 H16 O2 0.05 ml : 0.5 ml CDCl3 p-tolyl isovalerate 
Assign. Shift(ppm)
A 7.135 B 6.939 C 2.391 D 2.306 E 2.224 F 1.035
Hz ppm Int.2855.83 7.146 204 2847.66 7.126 243 2847.17 7.125 234 2779.79 6.956 47 2777.22 6.950 317 2775.15 6.944 116 2770.63 6.933 101 2768.68 6.928 266 2765.99 6.922 47 959.72 2.402 357 952.64 2.384 472 921.75 2.307 693 901.73 2.257 47 895.02 2.240 78 888.31 2.223 84 880.86 2.205 67 874.15 2.188 38 417.36 1.045 1000 410.64 1.028 968 404.42 1.012 46
in CDCl3
liquid film
