1,3-Adamantanedicarboxylic acid(39269-10-8) IR2
Product Name1,3-Adamantanedicarboxylic acid
CAS39269-10-8
Molecular FormulaC12H16O4
Molecular Weight224.25
InChIInChI=1S/C12H16O4/c13-9(14)11-2-7-1-8(4-11)5-12(3-7,6-11)10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)
InChIKey PAVQGHWQOQZQEH-UHFFFAOYSA-N
SmilesC12(C(O)=O)CC3CC(CC(C(O)=O)(C3)C1)C2
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MassMS-IW-8179 1,3-adamantanedicarboxylic acid C12H16O4 (Mass of molecular ion: 224)
Source Temperature: 170 °C Sample Temperature: 170 °C Direct, 75 eV
18.0 4.1 27.0 1.0 28.0 4.8 39.0 2.4 41.0 3.3 43.0 1.1 44.0 1.0 51.0 1.1 53.0 1.3 55.0 2.6 56.0 1.7 65.0 2.0 67.0 1.6 77.0 4.4 78.0 1.6 79.0 7.4 80.0 1.1 81.0 1.4 86.0 1.1 91.0 10.3 92.0 3.6 93.0 7.8 105.0 4.7 106.0 1.0 107.0 2.4 115.0 2.1 117.0 3.9 119.0 2.0 123.0 5.0 131.0 1.8 132.0 2.1 133.0 19.2 134.0 3.6 135.0 4.8 136.0 1.2 137.0 1.7 151.0 2.4 160.0 1.4 161.0 14.7 162.0 1.9 178.0 2.7 179.0 100.0 180.0 12.8 181.0 1.2 224.0 10.6 225.0 1.5
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C12 H16 O4 0.040 g : 0.5 ml DMSO-d6 1,3-adamantanedicarboxylic acid 
Assign. Shift(ppm)
A 12.1 B 2.061 C 1.850 D *1 1.77 E *1 1.713 F 1.616
Hz ppm Int.4844.57 12.123 47 823.88 2.062 461 739.63 1.851 1000 727.35 1.820 39 725.52 1.816 36 724.79 1.814 36 724.42 1.813 36 724.06 1.812 36 715.45 1.791 463 703.18 1.760 980 688.34 1.723 975 676.43 1.693 440 670.21 1.677 91 661.41 1.655 41 659.95 1.652 40 655.37 1.640 51 655.00 1.639 52 646.21 1.617 565
in DMSO-d6
KBr disc
nujol mull
TI(III) COMPLEX, IN TOLUENE/BENZENE, 77K
TI(III) COMPLEX, IN TOLUENE/BENZENE, RT
