4'-Heptyloxy-4-cyanobiphenyl(52364-72-4) MS
Product Name4'-Heptyloxy-4-cyanobiphenyl
CAS52364-72-4
Molecular FormulaC20H23NO
Molecular Weight293.4
InChIInChI=1S/C20H23NO/c1-2-3-4-5-6-15-22-20-13-11-19(12-14-20)18-9-7-17(16-21)8-10-18/h7-14H,2-6,15H2,1H3
InChIKey JPBFKTCKZLMJED-UHFFFAOYSA-N
SmilesC1(C2=CC=C(OCCCCCCC)C=C2)=CC=C(C#N)C=C1
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MassMS2016-05370CM 4'-heptyloxy-4-biphenylcarbonitrile C20H23NO (Mass of molecular ion: 293)
Source Temperature: 245 °C Sample Temperature: 20 °C Direct, 70 eV
27.0 1.3 29.0 3.7 39.0 1.2 41.0 6.4 43.0 5.4 55.0 3.7 57.0 8.8 139.0 2.2 140.0 5.1 151.0 2.9 152.0 1.1 164.0 1.3 166.0 8.6 167.0 2.1 177.0 3.2 178.0 3.4 194.0 3.6 195.0 100.0 196.0 27.0 197.0 2.3 208.0 1.7 293.0 47.4 294.0 10.5 295.0 1.2
90 MHz in CDCl3
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1H NMR 89.56 MHz C20 H23 N O 0.041 g : 0.5 ml CDCl3 4'-heptyloxy-4-biphenylcarbonitrile 
Assign. Shift(ppm)
A 7.64 B 7.509 C 6.984 D 3.991 E 1.81 F 1.62 to 1.16 G 0.90
Hz ppm Int.686.75 7.669 37 684.63 7.645 1000 680.94 7.604 36 680.44 7.598 38 677.56 7.566 246 675.38 7.542 104 670.81 7.491 79 668.56 7.465 354 665.75 7.434 42 629.31 7.027 315 627.06 7.002 81 622.56 6.952 63 620.38 6.927 219 364.44 4.070 98 358.06 3.998 253 351.69 3.927 141 162.56 1.816 50 161.69 1.806 55 158.50 1.770 35 155.25 1.734 46 154.88 1.730 46 154.50 1.726 44 139.13 1.554 35 138.56 1.548 37 138.25 1.544 40 137.50 1.536 43 136.88 1.529 41 136.44 1.524 41 135.38 1.512 41 134.81 1.506 43 133.75 1.494 49 133.25 1.488 48 132.88 1.484 50 132.44 1.479 50 132.00 1.474 50 131.13 1.465 54 130.38 1.456 57 121.38 1.356 292 118.00 1.318 186 117.63 1.314 184 116.31 1.299 168 111.38 1.244 47 110.81 1.238 43 110.44 1.234 42 109.88 1.227 38 109.56 1.224 36 85.75 0.958 74 84.31 0.942 64 83.94 0.938 64 83.44 0.932 67 83.13 0.929 67 80.44 0.899 253 76.44 0.854 40 75.81 0.847 38 74.56 0.833 45 73.56 0.822 39
in CDCl3
KBr disc
nujol mull
