1-Adamantanecarboxylic acid(828-51-3) IR3
Product Name1-Adamantanecarboxylic acid
CAS828-51-3
Molecular FormulaC11H16O2
Molecular Weight180.24
InChIInChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)
InChIKey JIMXXGFJRDUSRO-UHFFFAOYSA-N
SmilesC12(C(O)=O)CC3CC(CC(C3)C1)C2
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MassMS-NW-2371 tricyclo(3.3.1.1(3,7))decane-1-carboxylic acid C11H16O2 (Mass of molecular ion: 180)
Source Temperature: 280 °C Sample Temperature: 170 °C Reservoir, 75 eV
18.0 4.9 27.0 2.5 28.0 1.1 29.0 1.6 39.0 4.7 41.0 6.0 51.0 1.3 53.0 2.6 55.0 3.7 56.0 1.4 65.0 1.8 66.0 1.0 67.0 6.7 69.0 1.7 77.0 5.5 78.0 2.5 79.0 19.7 80.0 2.9 81.0 5.2 91.0 5.1 92.0 2.6 93.0 16.8 94.0 2.3 95.0 2.2 105.0 1.2 107.0 5.6 134.0 1.1 135.0 100.0 136.0 14.0 180.0 3.2
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C11 H16 O2 0.043 g : 0.5 ml CDCl3 tricyclo(3.3.1.1(3,7))decane-1-carboxylic acid 
Assign. Shift(ppm)
A 11. B 2.026 C 1.911 D 1.72 J(B,C)=2.9HZ.
Hz ppm Int.809.60 2.026 295 783.04 1.960 22 765.27 1.915 1000 762.34 1.908 833 711.05 1.780 21 702.08 1.757 96 699.51 1.751 82 688.89 1.724 445 687.42 1.721 452 685.04 1.715 414 675.33 1.690 47 674.42 1.688 47 672.59 1.683 67 672.04 1.682 67 669.11 1.675 37
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1H NMR 89.56 MHz C11 H16 O2 0.051 g : 0.5 ml CDCl3 tricyclo[3.3.1.1(3,7)]decane-1-carboxylic acid Assign. Shift(ppm)
A 11.62 B 2.01 C 1.92 D 1.72
Hz ppm Int.1041.81 11.633 49 1040.70 11.621 57 1040.14 11.614 58 1039.35 11.606 56 1038.95 11.601 55 1036.18 11.570 30 188.60 2.106 44 181.46 2.027 218 180.11 2.012 206 179.32 2.003 211 178.77 1.997 210 176.70 1.973 169 172.66 1.928 1000 170.20 1.901 621 164.40 1.836 35 163.93 1.831 31 156.63 1.749 485 154.01 1.720 734
in CDCl3
CCl4 solution
KBr disc
nujol mull
TI(III) COMPLEX, IN TOLUENE/BENZENE, 77K
TI(III) COMPLEX, IN TOLUENE/BENZENE, RT
