2-(2-PYRIDINYL)-1,3-PROPANEDIOL(49745-42-8) 13C NMR
Product Name2-(2-PYRIDINYL)-1,3-PROPANEDIOL
CAS49745-42-8
Molecular FormulaC8H11NO2
Molecular Weight153.18
InChIInChI=1S/C8H11NO2/c10-5-7(6-11)8-3-1-2-4-9-8/h1-4,7,10-11H,5-6H2
InChIKey JGXRFQKRGPKWPP-UHFFFAOYSA-N
SmilesC(O)C(C1=NC=CC=C1)CO
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MassMS-NW-8508 2-(2-pyridyl)-1,3-propanediol C8H11NO2 (Mass of molecular ion: 153)
Source Temperature: 150 °C Sample Temperature: 70 °C Direct, 75 eV
18.0 3.3 27.0 3.0 28.0 3.3 29.0 1.8 31.0 3.6 38.0 1.0 39.0 5.2 40.0 1.1 41.0 1.8 42.0 1.1 50.0 2.2 51.0 7.5 52.0 6.3 53.0 3.4 54.0 1.0 63.0 1.5 64.0 1.1 65.0 5.3 66.0 3.9 67.0 2.2 77.0 3.2 78.0 12.4 79.0 22.5 80.0 3.2 92.0 5.4 93.0 32.5 94.0 10.7 104.0 10.9 105.0 34.2 106.0 38.5 107.0 3.2 117.0 1.0 118.0 3.9 120.0 2.1 122.0 100.0 123.0 33.1 124.0 2.6 134.0 1.3 136.0 4.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H11 N O2 0.041 g : 0.5 ml CDCl3 2-(2-pyridyl)-1,3-propanediol 
Assign. Shift(ppm)
A 8.456 B 7.651 C 7.247 D 7.177 E 4.61 F *1 4.079 G *1 3.989 J 3.073
Hz ppm Int.3383.54 8.467 389 3382.57 8.464 438 3381.71 8.462 453 3380.86 8.460 406 3378.54 8.454 406 3377.69 8.452 448 3376.71 8.450 435 3375.85 8.448 386 3066.77 7.674 351 3064.94 7.670 351 3062.50 7.663 39 3059.08 7.655 693 3057.25 7.650 678 3051.39 7.636 423 3049.56 7.631 406 2901.25 7.260 423 2900.27 7.258 697 2899.29 7.255 445 2893.43 7.240 394 2892.46 7.238 632 2891.36 7.235 394 2875.00 7.194 424 2873.90 7.192 397 2870.12 7.182 420 2868.90 7.179 417 2867.43 7.175 420 2866.33 7.173 370 2862.55 7.163 384 2861.33 7.160 355 1842.65 4.611 447 1640.26 4.105 586 1634.52 4.090 627 1629.15 4.077 996 1623.41 4.063 1000 1600.95 4.006 704 1595.95 3.994 732 1589.84 3.979 443 1584.96 3.966 428 1238.77 3.100 109 1233.52 3.087 345 1228.15 3.074 498 1222.78 3.060 329 1217.41 3.047 103
in CDCl3
KBr disc
nujol mull
