2-sec-Butylphenol(89-72-5) MS
Product Name2-sec-Butylphenol
CAS89-72-5
Molecular FormulaC10H14O
Molecular Weight150.22
InChIInChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3
InChIKey NGFPWHGISWUQOI-UHFFFAOYSA-N
SmilesC1(O)=CC=CC=C1C(C)CC
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MassMS-NW-0897 o-sec-butylphenol C10H14O (Mass of molecular ion: 150)
Source Temperature: 280 °C Sample Temperature: 150 °C Reservoir, 75 eV
18.0 1.0 27.0 3.1 28.0 1.1 29.0 1.8 39.0 5.6 41.0 2.8 50.0 1.1 51.0 4.1 52.0 1.1 53.0 1.5 55.0 1.3 63.0 2.1 65.0 3.9 66.0 1.1 77.0 14.7 78.0 2.1 79.0 1.6 91.0 9.4 92.0 1.2 93.0 4.3 94.0 1.2 102.0 1.3 103.0 16.7 104.0 1.5 107.0 11.2 115.0 2.4 120.0 1.1 121.0 100.0 122.0 9.0 135.0 2.1 150.0 19.9 151.0 2.2
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C10 H14 O 11.6 mg : 0.5 ml CDCl3 o-sec-butylphenol 
Assign. Shift(ppm)
A 7.155 B 7.060 C 6.913 D 6.747 E 4.77 F 2.962 G 1.66 J 1.60 K 1.235 L 0.871
Hz ppm Int.2864.38 7.168 92 2862.67 7.163 100 2856.81 7.149 109 2855.10 7.145 118 2830.93 7.084 73 2829.22 7.080 72 2823.49 7.065 115 2823.00 7.064 103 2821.78 7.061 106 2821.29 7.060 95 2815.55 7.046 109 2813.84 7.041 97 2770.26 6.932 75 2769.78 6.931 78 2768.92 6.929 83 2768.55 6.928 75 2762.57 6.913 121 2761.35 6.910 121 2755.25 6.895 57 2754.88 6.894 54 2754.03 6.892 56 2753.54 6.890 51 2701.05 6.759 136 2699.83 6.756 137 2692.99 6.739 122 2691.89 6.736 120 1904.30 4.765 121 1194.70 2.990 44 1187.74 2.972 88 1180.66 2.955 92 1173.71 2.937 48 681.52 1.706 48 675.54 1.691 57 674.19 1.687 86 668.09 1.672 102 666.75 1.669 58 660.77 1.654 141 656.98 1.644 30 653.32 1.635 101 649.66 1.626 80 645.87 1.617 33 642.58 1.608 109 636.11 1.592 54 635.38 1.590 87 629.15 1.575 50 628.05 1.572 34 621.83 1.556 36 496.95 1.244 1000 494.75 1.238 49 489.99 1.227 989 487.79 1.221 48 355.10 0.889 377 347.66 0.870 774 345.21 0.864 37 340.21 0.852 344
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1H NMR 89.56 MHz C10 H14 O 10.3 mol% in CDCl3 o-sec-butylphenol Assign. Shift(ppm)
A 0.85 B 1.59 C 1.21 D 2.958 E 5.20 F 6.70 G 6.88 J 7.01 K 7.12 400MHZ : HSP-40-310
Hz ppm Int.644.56 7.197 78 642.25 7.172 77 637.75 7.121 128 635.31 7.094 204 631.19 7.048 186 628.88 7.022 133 624.13 6.969 302 621.44 6.939 337 616.19 6.881 113 614.75 6.865 118 614.44 6.861 119 609.19 6.803 43 608.81 6.798 42 604.19 6.747 197 602.06 6.723 219 597.06 6.667 88 596.31 6.659 95 595.06 6.645 103 466.06 5.204 148 276.88 3.092 50 269.75 3.012 109 262.75 2.934 121 255.94 2.858 69 153.69 1.717 59 152.56 1.704 94 150.63 1.682 111 145.50 1.625 115 144.81 1.617 160 143.50 1.603 179 139.38 1.557 49 137.75 1.539 175 136.50 1.525 130 130.56 1.458 71 130.00 1.452 73 111.88 1.250 1000 105.00 1.173 916 102.94 1.150 94 82.88 0.926 348 75.88 0.848 602 68.31 0.763 212 67.38 0.753 131
in CDCl3
CCl4 solution
liquid film
