Cholesteryl chloroacetate(3464-50-4) IR2
Product NameCholesteryl chloroacetate
CAS3464-50-4
Molecular FormulaC29H47ClO2
Molecular Weight463.14
InChIInChI=1/C29H47ClO2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(32-27(31)18-30)13-15-28(21,4)26(23)14-16-29(24,25)5/h9,19-20,22-26H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,28+,29-/s3
InChIKey XUXXPLDKUZSGKH-UMBNOVJWNA-N
Smiles[C@@]12([H])CC=C3C[C@@H](OC(=O)CCl)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])[C@H](C)CCCC(C)C |&1:0,6,14,16,20,22,25,27,r|
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MassMS2001-00199WA 5-cholesten-3beta-yl chloroacetate C29H47ClO2 (Mass of molecular ion: 462)
Source Temperature: 220 °C Sample Temperature: 25 °C Direct, 70 eV
29.0 1.5 41.0 5.0 43.0 12.3 55.0 6.6 57.0 6.7 67.0 4.8 69.0 4.1 71.0 3.2 77.0 2.0 79.0 5.1 81.0 9.3 83.0 2.1 91.0 6.8 92.0 1.8 93.0 6.8 94.0 1.8 95.0 7.0 97.0 1.4 105.0 9.3 106.0 2.7 107.0 7.8 108.0 2.4 109.0 4.0 117.0 3.6 118.0 1.7 119.0 5.6 120.0 5.7 121.0 5.2 122.0 1.2 123.0 2.0 129.0 2.3 130.0 1.3 131.0 5.6 132.0 1.6 133.0 6.7 134.0 1.8 135.0 4.0 143.0 5.5 144.0 2.3 145.0 12.3 146.0 4.1 147.0 12.2 148.0 2.8 149.0 2.7 157.0 3.1 158.0 3.1 159.0 6.7 160.0 4.0 161.0 4.2 162.0 1.2 163.0 2.0 171.0 2.0 173.0 2.5 174.0 1.0 175.0 1.3 185.0 2.0 187.0 1.2 199.0 2.7 200.0 1.2 201.0 1.5 205.0 1.8 206.0 1.5 213.0 7.4 214.0 2.3 215.0 1.2 227.0 1.1 228.0 2.1 229.0 1.3 245.0 1.3 246.0 1.3 247.0 9.8 248.0 2.4 255.0 8.4 256.0 2.0 259.0 1.2 260.0 9.4 261.0 3.0 274.0 1.0 283.0 1.2 326.0 1.9 353.0 14.8 354.0 4.3 367.0 1.3 368.0 100.0 369.0 30.2 370.0 4.6
KBr disc
nujol mull
