Benzene, 1-(1,1-dimethylethyl) -3-e(6630-01-9) 1H NMR
Product NameBenzene, 1-(1,1-dimethylethyl) -3-e
CAS6630-01-9
Molecular FormulaC13H20
Molecular Weight176.3
InChIInChI=1S/C13H20/c1-6-11-7-10(2)8-12(9-11)13(3,4)5/h7-9H,6H2,1-5H3
InChIKey URDKTSKLGNWKDB-UHFFFAOYSA-N
SmilesC1(C(C)(C)C)=CC(C)=CC(CC)=C1
-
MassMS-IW-3600 3-tert-butyl-5-ethyltoluene C13H20 (Mass of molecular ion: 176)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
29.0 1.7 39.0 2.0 41.0 5.5 51.0 1.3 53.0 1.1 55.0 1.3 57.0 1.5 64.0 1.0 65.0 2.5 71.0 2.1 72.0 1.4 73.0 2.0 77.0 3.3 79.0 1.2 80.5 1.0 91.0 5.6 93.0 6.9 103.0 1.3 105.0 9.9 115.0 4.0 116.0 1.6 117.0 2.7 119.0 4.1 121.0 3.9 128.0 2.2 129.0 2.1 130.0 1.0 131.0 2.6 133.0 16.4 134.0 1.8 145.0 2.1 161.0 100.0 162.0 13.4 176.0 20.2 177.0 2.9
400 MHz in CDCl3
-
1H NMR 399.65 MHz C13 H20 0.05 ml : 0.5 ml CDCl3 3-tert-butyl-5-ethyltoluene 
Assign. Shift(ppm)
A 7.019 B 6.837 C 2.597 D 2.314 E 1.301 F 1.224
Hz ppm Int.2806.27 7.022 140 2805.18 7.020 156 2804.69 7.018 151 2804.08 7.017 123 2732.79 6.838 73 2732.06 6.837 75 1049.80 2.627 32 1042.11 2.608 98 1034.42 2.589 103 1026.86 2.570 37 925.54 2.316 299 924.93 2.315 367 519.90 1.301 1000 497.07 1.244 213 489.38 1.225 404 481.81 1.206 223
in CDCl3
liquid film
