1,3-Adamantanediacetic acid(17768-28-4) 13C NMR
Product Name1,3-Adamantanediacetic acid
CAS17768-28-4
Molecular FormulaC14H20O4
Molecular Weight252.31
InChIInChI=1S/C14H20O4/c15-11(16)6-13-2-9-1-10(4-13)5-14(3-9,8-13)7-12(17)18/h9-10H,1-8H2,(H,15,16)(H,17,18)
InChIKey UTENGZNBNPABQE-UHFFFAOYSA-N
SmilesC12(CC(O)=O)CC3CC(CC(CC(O)=O)(C3)C1)C2
-
MassMS-NW-6342 1,3-adamantanediacetic acid C14H20O4 (Mass of molecular ion: 252)
Source Temperature: 170 °C Sample Temperature: 150 °C Direct, 75 eV
15.0 1.0 27.0 10.0 28.0 1.6 29.0 8.5 31.0 2.2 39.0 18.6 40.0 3.7 41.0 24.1 42.0 4.0 43.0 5.9 45.0 9.6 50.0 1.0 51.0 4.1 52.0 3.1 53.0 12.0 54.0 2.0 55.0 10.1 56.0 1.4 57.0 1.9 59.0 1.1 60.0 9.1 63.0 2.2 65.0 8.8 66.0 2.8 67.0 8.3 68.0 1.0 69.0 1.8 71.0 1.6 77.0 20.7 78.0 5.7 79.0 21.7 80.0 3.2 81.0 4.7 82.0 1.2 83.0 2.0 91.0 62.2 92.0 16.1 93.0 17.8 94.0 2.0 95.0 3.4 96.0 1.2 103.0 3.8 104.0 9.0 105.0 30.5 106.0 6.0 107.0 7.7 108.0 1.2 109.0 2.3 115.0 3.5 116.0 2.0 117.0 6.3 118.0 2.0 119.0 8.5 120.0 1.1 121.0 2.7 125.0 1.0 128.0 1.3 129.0 2.0 130.0 1.3 131.0 7.5 132.0 2.3 133.0 50.1 134.0 5.3 135.0 1.3 136.0 1.1 137.0 4.7 145.0 3.4 146.0 4.3 147.0 14.4 148.0 3.0 149.0 5.3 150.0 3.8 151.0 4.8 152.0 1.1 153.0 2.4 162.0 4.7 163.0 1.7 175.0 8.5 176.0 1.4 190.0 2.5 191.0 1.0 193.0 100.0 194.0 13.7 195.0 1.5 206.0 46.8 207.0 6.6 210.0 2.0 234.0 26.6 235.0 4.5 252.0 10.8 253.0 1.5
400 MHz in DMSO-d6
-
1H NMR 399.65 MHz C14 H20 O4 0.040 g : 0.5 ml DMSO-d6 1,3-adamantanediacetic acid 
Assign. Shift(ppm)
A 11.9 B 2.0 C 1.971 D 1.54 E *1 1.51 F *1 1.478 G 1.438
Hz ppm Int.4755.55 11.900 31 794.76 1.989 165 787.80 1.972 1000 617.45 1.545 234 614.89 1.539 227 607.93 1.522 333 594.56 1.488 318 582.29 1.457 138 574.78 1.439 304
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
