4-N-PENTYLOXYPHTHALONITRILE(106943-83-3) IR1
Product Name4-N-PENTYLOXYPHTHALONITRILE
CAS106943-83-3
Molecular FormulaC13H14N2O
Molecular Weight214.26
InChIInChI=1S/C13H14N2O/c1-2-3-4-7-16-13-6-5-11(9-14)12(8-13)10-15/h5-6,8H,2-4,7H2,1H3
InChIKey LEYRHJFOAFEIDH-UHFFFAOYSA-N
SmilesC1(C#N)=CC=C(OCCCCC)C=C1C#N
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MassMS-NW-9717 4-(pentyloxy)phthalonitrile C13H14N2O (Mass of molecular ion: 214)
Source Temperature: 150 °C Sample Temperature: 100 °C Direct, 75 eV
18.0 2.1 27.0 11.8 28.0 2.4 29.0 18.8 39.0 6.9 40.0 1.4 41.0 25.9 42.0 13.4 43.0 100.0 44.0 4.6 53.0 1.2 55.0 17.2 62.0 1.1 63.0 1.3 64.0 1.9 69.0 1.9 70.0 41.7 71.0 44.8 72.0 2.4 75.0 1.1 76.0 1.6 88.0 1.1 89.0 1.5 100.0 4.1 101.0 1.0 115.0 1.3 116.0 3.4 127.0 6.7 128.0 1.0 129.0 1.5 144.0 13.9 145.0 22.6 146.0 2.1 157.0 2.9 214.0 30.0 215.0 11.0 216.0 1.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C13 H14 N2 O 0.036 g : 0.5 ml CDCl3 4-(pentyloxy)phthalonitrile 
Assign. Shift(ppm)
A 7.716 B 7.268 C 7.199 D 4.059 E 1.836 F 1.44 G 1.40 J 0.944
Hz ppm Int.3088.26 7.728 482 3079.59 7.706 535 2906.01 7.272 426 2903.44 7.265 503 2882.57 7.213 312 2879.88 7.207 250 2873.78 7.191 282 2871.22 7.185 236 1629.03 4.077 380 1622.56 4.060 782 1615.97 4.044 394 748.41 1.873 58 741.82 1.857 184 735.23 1.840 225 733.52 1.836 198 726.93 1.819 215 720.46 1.803 85 596.31 1.493 34 594.60 1.488 37 588.75 1.474 98 585.45 1.465 116 581.30 1.455 146 579.96 1.452 147 578.49 1.448 114 577.03 1.444 131 575.07 1.439 144 573.36 1.435 216 570.56 1.428 199 567.87 1.421 233 563.48 1.410 102 560.91 1.404 192 554.57 1.388 135 553.34 1.385 144 549.07 1.374 42 547.36 1.370 66 546.51 1.368 63 545.29 1.365 69 384.03 0.961 544 376.83 0.943 1000 369.75 0.926 376
in CDCl3
KBr disc
nujol mull
