4-N-OCTYLPHENOL(1806-26-4) MS
Product Name4-N-OCTYLPHENOL
CAS1806-26-4
Molecular FormulaC14H22O
Molecular Weight206.32
InChIInChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3
InChIKey NTDQQZYCCIDJRK-UHFFFAOYSA-N
SmilesC1(O)=CC=C(CCCCCCCC)C=C1
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MassMS2003-02039WA p-octylphenol C14H22O (Mass of molecular ion: 206)
Source Temperature: 250 °C Sample Temperature: 270 °C Reservoir, 70 eV
27.0 1.0 29.0 1.3 39.0 1.1 41.0 2.1 43.0 1.2 77.0 4.6 78.0 1.5 91.0 1.3 94.0 1.2 107.0 100.0 108.0 8.9 120.0 2.1 121.0 1.1 206.0 17.7 207.0 2.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C14 H22 O 0.041 g : 0.5 ml CDCl3 p-octylphenol 
Assign. Shift(ppm)
A 7.024 B 6.741 C 5.22 D 2.515 E 1.555 F 1.28 G 0.874
Hz ppm Int.2814.82 7.044 72 2814.21 7.042 65 2811.89 7.036 484 2809.81 7.031 178 2805.54 7.020 192 2803.34 7.015 558 2800.54 7.008 71 2701.17 6.759 102 2698.24 6.752 718 2696.17 6.747 232 2691.89 6.736 215 2689.70 6.731 623 2686.77 6.723 71 2086.06 5.220 745 1012.94 2.535 275 1005.37 2.516 334 1000.73 2.505 41 997.44 2.496 294 636.47 1.593 39 634.89 1.589 37 629.03 1.574 119 621.58 1.556 164 615.84 1.541 105 614.01 1.537 125 606.57 1.518 45 516.97 1.294 584 511.84 1.281 612 502.69 1.258 578 356.45 0.892 318 349.61 0.875 1000 342.53 0.858 381
in CDCl3
KBr disc
nujol mull
