Isobutylbenzene(538-93-2) Raman
Product NameIsobutylbenzene
CAS538-93-2
Molecular FormulaC10H14
Molecular Weight134.22
InChIInChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKey KXUHSQYYJYAXGZ-UHFFFAOYSA-N
SmilesC1(CC(C)C)=CC=CC=C1
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MassMS-NW-0147 isobutylbenzene C10H14 (Mass of molecular ion: 134)
Source Temperature: 220 °C Sample Temperature: 75 °C Reservoir, 75 eV
27.0 4.1 28.0 1.4 29.0 1.0 39.0 7.5 41.0 7.6 43.0 13.6 50.0 1.5 51.0 4.5 52.0 1.3 56.0 1.5 57.5 1.3 58.0 1.1 63.0 3.0 64.0 1.0 65.0 11.6 77.0 3.0 78.0 2.8 89.0 2.4 90.0 1.0 91.0 100.0 92.0 62.3 93.0 4.3 103.0 1.0 105.0 1.0 115.0 2.3 117.0 1.6 119.0 1.4 134.0 26.9 135.0 2.9
400 MHz in CDCl3
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1H NMR 399.65 MHz C10 H14 16.4 mg : 0.5 ml CDCl3 isobutylbenzene 
Assign. Shift(ppm)
A 7.266 B 7.18 C 7.14 D 2.470 E 1.860 F 0.901 CONFIRMED BY LAOCN PROGRAM.
Hz ppm Int.2912.60 7.288 45 2907.23 7.275 31 2905.52 7.271 119 2899.41 7.255 39 2897.95 7.252 92 2875.12 7.195 41 2873.78 7.191 31 2867.68 7.176 56 2860.35 7.158 39 2859.01 7.154 102 2858.40 7.153 75 2857.54 7.151 105 2852.42 7.138 37 2851.93 7.137 45 2851.32 7.135 63 2850.83 7.134 84 2850.22 7.132 72 2849.49 7.130 61 990.97 2.480 140 983.76 2.462 150 750.85 1.879 30 750.49 1.878 31 743.77 1.862 41 737.18 1.845 34 363.40 0.910 1000 361.08 0.904 38 359.13 0.899 40 356.81 0.893 953 354.49 0.888 37
in CDCl3
liquid film
