4-(1-ADAMANTYL)PHENOL(29799-07-3) MS
Product Name4-(1-ADAMANTYL)PHENOL
CAS29799-07-3
Molecular FormulaC16H20O
Molecular Weight228.33
InChIInChI=1S/C16H20O/c17-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13,17H,5-10H2
InChIKey KZMYFIUFUAOZHP-UHFFFAOYSA-N
SmilesC1(O)=CC=C(C23CC4CC(CC(C4)C2)C3)C=C1
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MassMS-IW-9273 p-(1-adamantyl)phenol C16H20O (Mass of molecular ion: 228)
Source Temperature: 140 °C Sample Temperature: 120 °C Direct, 75 eV
27.0 3.0 28.0 1.9 29.0 2.1 39.0 5.6 40.0 1.0 41.0 11.0 42.0 3.2 43.0 2.2 51.0 2.0 53.0 2.8 55.0 7.1 56.0 12.1 57.0 1.1 63.0 1.1 65.0 4.1 66.0 1.1 67.0 2.6 69.0 3.6 77.0 7.1 78.0 2.1 79.0 9.3 80.0 1.0 81.0 1.4 84.0 9.6 85.0 1.1 89.0 1.0 91.0 6.9 91.5 1.1 92.0 2.2 93.0 6.3 94.0 4.4 95.0 1.2 96.0 1.0 103.0 1.3 105.0 2.0 107.0 14.7 108.0 1.5 115.0 3.3 116.0 1.0 117.0 1.1 119.0 3.2 120.0 1.8 121.0 1.9 127.0 1.9 128.0 2.8 129.0 1.4 131.0 2.6 133.0 2.4 134.0 30.4 135.0 4.3 141.0 1.6 142.0 1.0 143.0 1.3 144.0 1.6 145.0 2.3 152.0 3.3 153.0 13.6 154.0 2.0 157.0 2.9 158.0 2.7 159.0 3.5 169.0 1.1 170.0 3.1 171.0 100.0 172.0 16.8 173.0 2.0 185.0 8.8 186.0 1.9 227.0 1.0 228.0 91.3 229.0 16.1 230.0 1.5
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C16 H20 O 0.038 g : 0.5 ml DMSO-d6 p-(1-adamantyl)phenol 
Assign. Shift(ppm)
A 9.11 B 7.120 C 6.688 D 2.022 E 1.79 F 1.70
Hz ppm Int.3641.66 9.113 617 2853.39 7.140 53 2850.34 7.133 385 2848.21 7.127 138 2843.63 7.116 142 2841.64 7.111 422 2838.59 7.103 51 2679.90 6.706 68 2676.85 6.698 447 2674.87 6.694 150 2670.29 6.682 152 2668.30 6.677 400 2665.10 6.669 47 808.11 2.023 303 719.15 1.800 1000 716.40 1.793 881 695.95 1.742 68 693.05 1.735 61 691.99 1.732 61 683.29 1.710 625 681.30 1.705 617 671.84 1.682 54 671.54 1.681 54 668.33 1.673 62
in DMSO-d6
KBr disc
nujol mull
