Batyl alcohol(544-62-7) MS
Product NameBatyl alcohol
CAS544-62-7
Molecular FormulaC21H44O3
Molecular Weight344.57
InChIInChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3
InChIKey OGBUMNBNEWYMNJ-UHFFFAOYSA-N
SmilesC(O)C(O)COCCCCCCCCCCCCCCCCCC
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MassMS-NW-6293 3-octadecyloxy-1,2-propanediol C21H44O3 (Mass of molecular ion: 344)
Source Temperature: 200 °C Sample Temperature: 150 °C Direct, 75 eV
15.0 3.7 19.0 4.6 26.0 1.1 27.0 16.0 28.0 5.2 29.0 42.6 30.0 1.3 31.0 12.4 39.0 9.9 40.0 2.6 41.0 78.4 42.0 18.1 43.0 100.0 44.0 19.6 45.0 18.2 53.0 4.6 54.0 6.1 55.0 66.8 56.0 18.3 57.0 86.9 58.0 5.9 59.0 1.2 60.0 2.9 61.0 20.5 66.0 1.2 67.0 9.8 68.0 8.7 69.0 37.6 70.0 12.1 71.0 49.4 72.0 3.0 73.0 1.4 74.0 11.5 75.0 11.9 77.0 2.9 79.0 1.4 80.0 1.0 81.0 6.2 82.0 13.7 83.0 30.6 84.0 6.4 85.0 33.7 86.0 2.5 87.0 1.9 93.0 24.2 94.0 1.1 95.0 4.0 96.0 7.6 97.0 23.6 98.0 5.0 99.0 13.3 100.0 1.2 109.0 2.1 110.0 3.2 111.0 11.9 112.0 3.4 113.0 9.7 114.0 1.0 123.0 1.5 124.0 2.2 125.0 6.8 126.0 2.2 127.0 6.9 138.0 1.5 139.0 3.4 140.0 1.5 141.0 5.2 152.0 1.0 153.0 2.3 154.0 1.3 155.0 4.6 167.0 1.5 168.0 1.3 169.0 3.7 181.0 1.2 182.0 1.1 183.0 2.7 197.0 1.7 224.0 1.3 250.0 3.0 252.0 6.6 253.0 10.5 254.0 2.0 264.0 1.1 269.0 1.0 281.0 2.0 282.0 1.0 283.0 8.7 284.0 2.0 313.0 2.1
400 MHz in CDCl3
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C21 H44 O3 0.040 g : 0.5 ml CDCl3 3-octadecyloxy-1,2-propanediol 
Assign. Shift(ppm)
A 3.863 B *1 3.707 C *1 3.635 D *2 3.51 E *2 3.49 F 3.46 G 2.8 J 1.574 K 1.29 L 1.26 M 0.862
Hz ppm Int.1479.37 3.702 20 1459.23 3.652 26 1453.74 3.638 24 1404.54 3.515 48 1400.27 3.504 85 1394.04 3.489 49 1390.99 3.481 28 1388.79 3.476 25 1384.40 3.465 61 1382.08 3.459 49 1377.69 3.448 25 1375.37 3.442 25 629.27 1.575 25 622.19 1.557 21 514.77 1.289 70 502.20 1.257 1000 358.40 0.897 43 351.81 0.881 142 344.73 0.863 53
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1H NMR 399.65 MHz C21 H44 O3 0.038 g : 0.5 ml DMSO-d6 3-octadecyloxy-1,2-propanediol Assign. Shift(ppm)
A 4.37 B 4.26 C 3.555 D *1 3.36 to 3.34 E *1 3.303 F *1 3.262 G 1.48 J 1.24 K 0.856
Hz ppm Int.1747.92 4.374 43 1742.92 4.362 45 1703.00 4.262 36 1697.27 4.247 21 1349.49 3.377 38 1344.85 3.366 28 1342.90 3.361 84 1340.94 3.356 32 1339.84 3.353 26 1336.30 3.344 52 1334.96 3.341 59 1329.83 3.328 49 1323.49 3.312 29 1309.20 3.276 33 1303.22 3.261 29 496.70 1.243 1000 349.00 0.874 27 342.29 0.857 101 335.21 0.839 35
in DMSO-d6
in CDCl3
KBr disc
nujol mull
