P-(1-ADAMANTYL)TOLUENE(1459-55-8) MS
Product NameP-(1-ADAMANTYL)TOLUENE
CAS1459-55-8
Molecular FormulaC17H22
Molecular Weight226.36
InChIInChI=1S/C17H22/c1-12-2-4-16(5-3-12)17-9-13-6-14(10-17)8-15(7-13)11-17/h2-5,13-15H,6-11H2,1H3
InChIKey RFQXTZGKFOTWFL-UHFFFAOYSA-N
SmilesC12(C3=CC=C(C)C=C3)CC3CC(CC(C3)C1)C2
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MassMS-IW-9280 1-(p-tolyl)adamantane C17H22 (Mass of molecular ion: 226)
Source Temperature: 140 °C Sample Temperature: 120 °C Direct, 75 eV
27.0 1.5 29.0 1.3 39.0 2.9 41.0 5.7 51.0 1.5 53.0 2.2 55.0 1.8 65.0 3.0 67.0 2.2 77.0 6.5 78.0 2.4 79.0 7.5 80.0 1.0 81.0 1.1 84.0 1.1 89.0 1.3 90.0 1.3 91.0 10.8 92.0 3.8 93.0 3.5 94.0 10.2 95.0 1.5 103.0 1.2 105.0 13.7 106.0 1.8 115.0 5.9 116.0 2.2 117.0 3.8 118.0 1.5 119.0 2.2 121.0 2.2 127.0 1.5 128.0 4.9 129.0 4.2 130.0 1.0 131.0 2.1 132.0 23.1 133.0 5.2 134.0 2.0 141.0 3.7 142.0 2.4 143.0 2.5 152.0 1.9 153.0 3.3 154.0 6.4 155.0 4.5 156.0 2.9 157.0 3.4 165.0 1.1 167.0 2.4 168.0 4.0 169.0 100.0 170.0 19.0 171.0 2.2 183.0 10.0 184.0 2.8 211.0 1.5 226.0 73.9 227.0 13.8 228.0 1.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C17 H22 0.040 g : 0.5 ml CDCl3 1-(p-tolyl)adamantane 
Assign. Shift(ppm)
A 7.254 B 7.128 C 2.313 D 2.080 E 1.898 F *1 1.77 G *1 1.75
Hz ppm Int.2906.49 7.273 52 2904.05 7.267 285 2902.22 7.262 106 2897.71 7.251 126 2895.75 7.246 400 2893.55 7.241 69 2852.66 7.138 281 2852.05 7.137 301 2844.12 7.117 238 2843.51 7.116 195 924.68 2.314 1000 831.30 2.081 236 760.01 1.902 798 757.20 1.895 744 718.51 1.798 78 706.30 1.768 303 703.00 1.760 317 701.29 1.755 284 700.07 1.752 317 690.92 1.729 60 688.11 1.722 81
in CDCl3
KBr disc
nujol mull
