ISOAMYLBENZENE(2049-94-7) MS
Product NameISOAMYLBENZENE
CAS2049-94-7
Molecular FormulaC11H16
Molecular Weight148.24
InChIInChI=1S/C11H16/c1-10(2)8-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKey XNXIYYFOYIUJIW-UHFFFAOYSA-N
SmilesC1(CCC(C)C)=CC=CC=C1
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MassMS-IW-1348 isopentylbenzene C11H16 (Mass of molecular ion: 148)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 2.2 29.0 4.4 39.0 3.5 41.0 8.7 43.0 2.2 51.0 2.8 55.0 1.7 57.0 10.0 63.0 1.4 65.0 7.8 77.0 4.3 78.0 2.7 79.0 3.1 89.0 1.3 91.0 60.3 92.0 100.0 93.0 8.0 103.0 2.2 104.0 1.4 105.0 9.6 106.0 1.0 115.0 1.0 148.0 24.1 149.0 2.9
90 MHz in CDCl3
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1H NMR 89.56 MHz C11 H16 0.05 ml : 0.5 ml CDCl3 isopentylbenzene 
Assign. Shift(ppm)
A 7.18 to 7.16 B 2.588 C 1.55 to 1.45 D 0.929
Hz ppm Int.643.13 7.181 894 641.94 7.168 839 240.31 2.684 116 232.88 2.601 141 225.00 2.513 147 142.50 1.592 147 142.38 1.590 147 139.88 1.562 128 139.25 1.555 130 136.13 1.520 179 135.44 1.513 183 129.13 1.442 175 104.19 1.164 30 97.00 1.084 30 93.13 1.040 44 85.75 0.958 1000 82.69 0.924 269 80.25 0.897 829
in CDCl3
liquid film
