Panthenol(16485-10-2) 1H NMR
Product NamePanthenol
CAS16485-10-2
Molecular FormulaC9H19NO4
Molecular Weight205.25
InChIInChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)
InChIKey SNPLKNRPJHDVJA-UHFFFAOYSA-N
SmilesC(NCCCO)(=O)C(O)C(C)(C)CO
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MassMS-IW-9740 (+-)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide C9H19NO4 (Mass of molecular ion: 205)
Source Temperature: 170 °C Sample Temperature: 150 °C Direct, 75 eV
15.0 2.1 17.0 4.5 18.0 30.2 19.0 1.7 26.0 6.5 27.0 24.7 28.0 32.8 29.0 35.2 30.0 69.4 31.0 27.1 32.0 1.3 36.0 1.0 37.0 1.4 38.0 2.5 39.0 18.3 40.0 5.9 41.0 54.8 42.0 11.1 43.0 44.9 44.0 14.8 45.0 10.0 46.0 4.6 50.0 1.3 51.0 2.0 52.0 2.0 53.0 6.6 54.0 6.2 55.0 25.9 56.0 32.8 57.0 29.0 58.0 22.0 59.0 18.4 61.0 1.1 65.0 1.3 66.0 2.3 67.0 6.5 68.0 8.5 69.0 5.1 70.0 4.0 71.0 52.9 72.0 12.7 73.0 7.3 74.0 15.8 75.0 20.6 76.0 63.1 77.0 3.2 79.0 1.0 80.0 1.7 81.0 2.1 82.0 9.2 83.0 24.5 84.0 15.9 85.0 15.7 86.0 24.3 87.0 5.5 88.0 2.9 89.0 6.5 93.0 1.3 94.0 2.1 95.0 2.0 96.0 1.5 97.0 1.2 98.0 1.9 99.0 1.1 102.0 27.5 103.0 17.9 104.0 4.2 110.0 1.6 111.0 1.0 112.0 1.8 113.0 5.2 114.0 20.0 115.0 14.7 116.0 1.6 126.0 1.5 132.0 22.7 133.0 100.0 134.0 6.8 135.0 1.1 139.0 1.3 140.0 1.5 141.0 1.1 142.0 1.7 143.0 2.2 151.0 1.2 157.0 14.0 158.0 3.0 161.0 1.7 175.0 2.0 206.0 2.3
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C9 H19 N O4 0.041 g : 0.5 ml DMSO-d6 (+-)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide 
Assign. Shift(ppm)
A 7.74 B 5.35 C 4.51 D 3.710 E 3.412 F *1 3.301 G 3.18 J *1 3.10 K 1.555 L *2 0.813 M *2 0.798
Hz ppm Int.3099.00 7.755 47 3096.80 7.749 33 3093.26 7.740 90 3087.28 7.725 48 2145.14 5.368 136 2139.53 5.354 136 1807.01 4.522 48 1806.76 4.521 48 1805.91 4.519 46 1801.64 4.509 87 1796.26 4.495 85 1791.63 4.483 79 1787.23 4.472 45 1786.50 4.471 45 1484.50 3.715 160 1479.00 3.701 158 1372.80 3.436 62 1366.70 3.420 138 1362.06 3.409 156 1356.57 3.395 66 1327.88 3.323 44 1322.75 3.310 48 1317.63 3.297 67 1312.38 3.284 63 1283.33 3.212 47 1276.98 3.196 114 1274.17 3.189 83 1270.14 3.179 115 1263.79 3.163 119 1257.08 3.146 38 1254.88 3.140 36 1248.05 3.123 70 1241.94 3.108 82 1235.11 3.091 60 1228.88 3.075 34 634.40 1.588 46 627.93 1.572 153 621.46 1.556 226 614.87 1.539 143 608.28 1.523 40 324.95 0.814 1000 318.97 0.799 973
in DMSO-d6
KBr disc
nujol mull
