Monostearin(123-94-4) MS
Product NameMonostearin
CAS123-94-4
Molecular FormulaC21H42O4
Molecular Weight358.56
InChIInChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3
InChIKey VBICKXHEKHSIBG-UHFFFAOYSA-N
SmilesC(OCC(O)CO)(=O)CCCCCCCCCCCCCCCCC
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MassMS2014-05080CW alpha-monostearin C21H42O4 (Mass of molecular ion: 358)
Source Temperature: 250 °C Sample Temperature: 25 °C Direct, 70 eV
19.0 1.8 27.0 3.8 28.0 1.9 29.0 13.8 31.0 3.4 39.0 2.8 41.0 30.6 42.0 7.2 43.0 52.7 44.0 5.3 45.0 6.2 53.0 1.8 54.0 4.0 55.0 43.3 56.0 12.8 57.0 55.2 58.0 4.0 59.0 2.5 60.0 8.7 61.0 9.8 67.0 9.3 68.0 5.9 69.0 33.2 70.0 8.2 71.0 32.0 72.0 2.2 73.0 16.1 74.0 58.7 75.0 20.0 79.0 2.4 80.0 1.8 81.0 11.2 82.0 6.8 83.0 26.1 84.0 54.7 85.0 22.1 86.0 2.1 87.0 14.9 88.0 1.6 93.0 5.9 94.0 2.1 95.0 14.2 96.0 6.1 97.0 22.1 98.0 100.0 99.0 9.7 100.0 2.4 101.0 4.7 102.0 1.1 107.0 2.1 108.0 1.5 109.0 8.7 110.0 3.2 111.0 15.0 112.0 34.9 113.0 5.3 114.0 1.3 115.0 4.0 116.0 17.7 117.0 2.6 121.0 4.0 122.0 1.4 123.0 4.8 124.0 2.2 125.0 7.1 126.0 7.5 127.0 2.4 129.0 15.8 130.0 1.8 134.0 57.9 135.0 5.5 136.0 1.2 137.0 2.6 138.0 1.8 139.0 3.6 140.0 5.2 141.0 1.7 143.0 5.3 147.0 10.5 149.0 2.0 151.0 1.2 152.0 1.3 153.0 2.5 154.0 12.2 155.0 2.2 157.0 1.7 163.0 1.1 166.0 1.1 167.0 2.2 168.0 6.3 169.0 1.4 171.0 2.9 176.0 4.2 181.0 1.9 182.0 6.0 183.0 1.3 185.0 5.5 190.0 1.3 195.0 2.1 196.0 4.2 199.0 2.7 209.0 1.8 210.0 6.3 211.0 5.6 213.0 2.4 223.0 1.6 224.0 2.6 225.0 1.1 227.0 3.0 228.0 1.0 229.0 1.6 237.0 1.6 238.0 6.9 239.0 49.9 240.0 8.7 241.0 4.1 242.0 1.2 253.0 1.5 255.0 2.6 256.0 7.1 257.0 15.8 258.0 2.7 265.0 1.2 266.0 10.7 267.0 53.1 268.0 10.3 269.0 2.2 270.0 6.3 271.0 2.4 284.0 10.5 285.0 17.5 286.0 3.3 297.0 1.4 298.0 7.4 299.0 10.4 300.0 2.0 313.0 1.0 327.0 10.4 328.0 2.3 340.0 1.2
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 89.56 MHz C21 H42 O4 0.050 g : 0.5 ml CDCl3 alpha-monostearin 
Assign. Shift(ppm)
A *1 4.15 B *1 4.14 C 3.92 D *2 3.69 E *2 3.58 F 3.10 G 2.420 J 1.62 K 1.26 L 0.887
Hz ppm Int.375.38 4.192 25 374.44 4.181 27 369.63 4.128 72 328.69 3.671 25 326.50 3.646 32 325.38 3.634 22 325.25 3.632 22 277.44 3.098 79 210.25 2.348 29 202.88 2.266 23 112.69 1.259 1000 84.31 0.942 24 78.75 0.880 56
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1H NMR 399.65 MHz C21 H42 O4 0.040 g : 0.5 ml CDCl3 alpha-monostearin Assign. Shift(ppm)
A *1 4.167 B *1 4.148 C 3.924 D *2 3.689 E *2 3.591 F *3 3.2 G *3 2.9 J 2.345 K 1.621 L 1.29 M 1.26 N 0.879
Hz ppm Int.1666.50 4.170 73 1662.48 4.160 82 1661.50 4.158 89 1656.62 4.146 77 1471.92 3.684 45 1468.14 3.674 41 1442.75 3.611 45 1436.77 3.596 43 1431.15 3.582 30 944.95 2.365 67 937.50 2.346 104 929.69 2.327 75 648.07 1.622 36 514.16 1.287 132 512.82 1.284 132 501.59 1.256 1000 358.40 0.897 65 351.68 0.880 210 344.73 0.863 81
in CDCl3
KBr disc
nujol mull
