2-Adamantanol(700-57-2) IR1
Product Name2-Adamantanol
CAS700-57-2
Molecular FormulaC10H16O
Molecular Weight152.23
InChIInChI=1S/C10H16O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-11H,1-5H2
InChIKey FOWDOWQYRZXQDP-UHFFFAOYSA-N
SmilesC12CC3CC(CC(C3)C1O)C2
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MassMS-NW-7224 tricyclo(3.3.1.1(3,7))decan-2-ol C10H16O (Mass of molecular ion: 152)
Source Temperature: 210 °C Sample Temperature: 190 °C Reservoir, 75 eV
27.0 6.1 29.0 4.0 31.0 2.1 39.0 10.0 40.0 1.5 41.0 15.1 42.0 1.5 43.0 2.8 51.0 2.7 52.0 1.4 53.0 6.0 54.0 3.1 55.0 8.2 56.0 9.5 57.0 5.4 65.0 3.4 66.0 6.4 67.0 15.7 68.0 2.1 69.0 1.8 70.0 2.4 71.0 1.9 77.0 9.4 78.0 14.0 79.0 47.6 80.0 23.1 81.0 12.3 82.0 1.4 83.0 1.9 91.0 22.0 92.0 51.5 93.0 26.8 94.0 2.9 95.0 3.7 105.0 9.3 106.0 5.9 107.0 1.9 109.0 2.2 119.0 13.4 120.0 1.5 121.0 1.7 133.0 1.7 134.0 100.0 135.0 11.5 151.0 3.9 152.0 4.7
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C10 H16 O 0.040 g : 0.5 ml DMSO-d6 tricyclo(3.3.1.1(3,7))decan-2-ol 
Assign. Shift(ppm)
A 4.540 B 3.65 C *1 2.063 D *2 1.74 E *2 1.65 F *1 1.374 ASSIGNED BY C-H COSY.
Hz ppm Int.1816.41 4.546 495 1813.11 4.537 501 1461.30 3.657 209 1459.23 3.652 216 830.81 2.079 228 818.85 2.049 245 701.78 1.756 266 693.73 1.736 1000 684.69 1.714 199 684.20 1.712 199 680.91 1.704 206 668.95 1.674 35 668.58 1.673 35 658.69 1.649 712 646.00 1.617 178 554.81 1.389 274 543.21 1.360 258
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
