5ALPHA-CHOLESTAN-3-ONE(566-88-1) IR2
Product Name5ALPHA-CHOLESTAN-3-ONE
CAS566-88-1
Molecular FormulaC27H46O
Molecular Weight386.65
InChIInChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/s3
InChIKey PESKGJQREUXSRR-BOCBADGTNA-N
Smiles[C@@]12([H])CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CCC(=O)C[C@]3([H])CC[C@@]21[H] |&1:0,4,5,13,17,19,26,30,r|
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MassMS-NW-6957 5alpha-cholestan-3-one C27H46O (Mass of molecular ion: 386)
Source Temperature: 230 °C Sample Temperature: 150 °C Direct, 75 eV
27.0 3.3 29.0 7.7 39.0 2.5 41.0 22.7 42.0 2.8 43.0 29.9 44.0 1.1 53.0 4.8 54.0 1.5 55.0 28.3 56.0 3.9 57.0 15.6 65.0 1.7 66.0 1.0 67.0 18.1 68.0 10.2 69.0 15.8 70.0 2.6 71.0 6.7 77.0 4.9 78.0 1.2 79.0 16.1 80.0 3.8 81.0 26.2 82.0 6.2 83.0 9.1 84.0 1.1 85.0 1.5 91.0 9.8 92.0 2.2 93.0 17.2 94.0 5.3 95.0 24.6 96.0 3.7 97.0 6.3 105.0 9.3 106.0 3.4 107.0 15.4 108.0 7.4 109.0 15.7 110.0 4.5 111.0 4.6 117.0 1.9 118.0 2.2 119.0 8.6 120.0 4.2 121.0 15.8 122.0 8.6 123.0 17.7 124.0 14.9 125.0 2.8 131.0 3.5 132.0 1.6 133.0 6.1 134.0 2.5 135.0 8.3 136.0 4.5 137.0 6.9 138.0 1.2 143.0 1.1 145.0 3.6 146.0 1.5 147.0 5.4 148.0 2.1 149.0 6.5 150.0 1.4 151.0 2.1 152.0 1.1 157.0 1.4 159.0 4.6 160.0 2.3 161.0 7.0 162.0 3.4 163.0 16.9 164.0 4.4 165.0 3.6 171.0 1.3 173.0 3.6 174.0 2.5 175.0 5.5 176.0 4.1 177.0 2.9 178.0 1.4 179.0 2.4 187.0 1.9 188.0 1.1 189.0 4.6 190.0 3.0 191.0 1.8 199.0 1.2 201.0 1.3 203.0 4.4 204.0 5.8 205.0 2.1 208.0 1.3 213.0 4.2 214.0 1.3 215.0 6.4 216.0 1.5 217.0 20.9 218.0 5.0 219.0 1.5 228.0 1.0 229.0 1.3 230.0 2.6 231.0 100.0 232.0 65.4 233.0 16.2 234.0 2.2 245.0 1.8 246.0 12.3 247.0 4.5 255.0 1.8 257.0 1.5 259.0 1.1 260.0 1.6 261.0 2.6 262.0 1.6 263.0 3.3 272.0 1.1 273.0 3.0 275.0 1.9 301.0 1.6 316.0 1.0 353.0 1.2 371.0 12.8 372.0 4.1 386.0 57.1 387.0 17.6 388.0 3.0 400.0 1.1
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
