3-Picoline(108-99-6) MS
Product Name3-Picoline
CAS108-99-6
Molecular FormulaC6H7N
Molecular Weight93.13
InChIInChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3
InChIKey ITQTTZVARXURQS-UHFFFAOYSA-N
SmilesC1=NC=CC=C1C
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MassMS-NW-5548 3-methylpyridine C6H7N (Mass of molecular ion: 93)
Source Temperature: 240 °C Sample Temperature: 190 °C Reservoir, 75 eV
26.0 2.3 27.0 3.2 28.0 3.1 31.0 1.0 37.0 4.1 38.0 8.3 39.0 30.0 40.0 14.0 41.0 3.4 50.0 3.5 51.0 5.9 52.0 3.2 53.0 2.7 54.0 2.8 61.0 2.1 62.0 3.6 63.0 7.6 64.0 3.5 65.0 26.0 66.0 39.4 67.0 11.3 78.0 3.9 91.0 1.2 92.0 30.5 93.0 100.0 94.0 7.2
parameter in DMSO-d6
90 MHz in CDCl3
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1H NMR 300 MHz C6 H7 N 30 % in DMSO 3-methylpyridine 
Parameter ppm Hz
D(A) 8.57 D(B) 7.69 D(C) 7.29 D(D) 8.57 D(E) 2.29 J(A,B) 2.2 J(A,C) 1.0 J(A,D) 0.3 J(A,E) 0.0 J(B,C) 7.8 J(B,D) 2.2 J(B,E) 0.7 J(C,D) 4.4 J(C,E) 0.0 J(D,E) 0.0 BRUEGEL,W. Z.ELEKTROCHEM.(BER.BUNSENGES.PHYS.CHEM.) 66, 159 (1962) J(A,D) LESS THAN 0.3HZ.
Hz ppm Int.2574.29 8.581 136 2572.01 8.573 266 2570.03 8.567 264 2567.81 8.559 142 2312.88 7.710 44 2311.31 7.704 73 2310.78 7.703 73 2309.21 7.697 45 2305.06 7.684 52 2303.49 7.678 83 2302.96 7.677 83 2301.51 7.672 50 2193.44 7.311 82 2192.57 7.309 81 2189.07 7.297 80 2188.13 7.294 82 2185.68 7.286 75 2184.75 7.282 72 2181.25 7.271 69 2180.31 7.268 69 687.21 2.291 1000 686.80 2.289 1000
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1H NMR 89.56 MHz C6 H7 N 0.04 ml : 0.5 ml CDCl3 3-methylpyridine Assign. Shift(ppm)
A 8.44 B 8.42 C 7.457 D 7.161 E 2.320
Hz ppm Int.754.88 8.429 236 751.31 8.389 103 750.19 8.377 104 675.06 7.538 37 674.31 7.530 43 672.81 7.513 66 672.13 7.505 54 671.31 7.496 42 670.50 7.487 37 667.31 7.451 61 666.56 7.443 74 665.00 7.426 114 664.31 7.418 92 663.50 7.409 73 662.75 7.401 60 647.19 7.227 113 646.56 7.220 115 646.25 7.216 115 642.44 7.174 102 641.56 7.164 104 639.44 7.140 68 638.50 7.130 69 634.69 7.087 66 634.06 7.080 66 633.75 7.077 68 207.75 2.320 1000
in CDCl3
CCl4 solution
liquid film
X-IRRAD. OF ADAMANTANE RECRYST. FROM 3-PICOLINE
