MONOCAPRIN(2277-23-8) MS
Product NameMONOCAPRIN
CAS2277-23-8
Molecular FormulaC13H26O4
Molecular Weight246.34
InChIInChI=1S/C13H26O4/c1-2-3-4-5-6-7-8-9-13(16)17-11-12(15)10-14/h12,14-15H,2-11H2,1H3
InChIKey LKUNXBRZDFMZOK-UHFFFAOYSA-N
SmilesC(OCC(O)CO)(=O)CCCCCCCCC
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MassMS-IW-4091 2,3-dihydroxypropyl decanoate C13H26O4 (Mass of molecular ion: 246)
Source Temperature: 100 °C Sample Temperature: 90 °C Direct, 75 eV
15.0 1.4 18.0 4.3 19.0 2.1 27.0 6.1 28.0 3.2 29.0 14.6 31.0 5.2 39.0 3.7 41.0 23.8 42.0 7.6 43.0 44.7 44.0 6.8 45.0 5.8 53.0 1.5 54.0 2.0 55.0 25.2 56.0 13.2 57.0 35.1 58.0 1.8 59.0 2.0 60.0 5.9 61.0 7.8 67.0 5.0 68.0 3.0 69.0 14.8 70.0 4.4 71.0 27.2 72.0 1.7 73.0 10.7 74.0 56.2 75.0 13.1 79.0 1.1 81.0 8.3 82.0 2.0 83.0 7.9 84.0 27.0 85.0 17.8 86.0 1.3 87.0 15.6 88.0 1.6 89.0 2.9 93.0 2.8 95.0 8.3 96.0 1.0 97.0 6.7 98.0 34.5 99.0 2.7 101.0 5.3 103.0 2.5 110.0 1.8 111.0 3.5 112.0 13.3 113.0 1.3 115.0 2.9 116.0 11.3 117.0 1.6 125.0 1.3 126.0 2.5 129.0 7.9 134.0 43.1 135.0 3.3 137.0 2.1 143.0 9.8 144.0 1.0 147.0 3.6 153.0 1.3 154.0 13.1 155.0 100.0 156.0 11.3 157.0 2.3 172.0 17.2 173.0 39.0 174.0 4.2 176.0 1.6 186.0 17.8 187.0 2.3 215.0 36.3 216.0 5.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C13 H26 O4 0.030 g : 0.5 ml CDCl3 2,3-dihydroxypropyl decanoate 
Assign. Shift(ppm)
A *1 4.168 B *1 4.147 C 3.926 D *2 3.690 E *2 3.592 F 3.24 G 2.90 J 2.347 K 1.623 L 1.30 M 1.26 N 0.879
Hz ppm Int.1677.86 4.199 52 1672.73 4.186 69 1666.26 4.170 312 1662.35 4.160 368 1661.25 4.157 381 1656.49 4.145 323 1650.88 4.131 52 1644.90 4.116 69 1576.17 3.944 59 1570.92 3.931 98 1566.89 3.921 99 1561.65 3.908 59 1486.94 3.721 41 1483.15 3.712 51 1480.83 3.706 56 1475.59 3.693 83 1471.56 3.683 85 1469.36 3.677 92 1465.58 3.668 70 1445.80 3.618 69 1440.19 3.604 123 1434.33 3.589 105 1428.59 3.575 74 1422.97 3.561 40 1296.02 3.243 186 1290.89 3.231 178 1165.53 2.917 79 1159.67 2.902 146 1153.69 2.887 72 945.68 2.367 309 938.23 2.348 502 930.54 2.329 348 663.45 1.661 35 656.01 1.642 118 648.80 1.624 175 641.48 1.606 130 636.47 1.593 37 634.16 1.587 46 519.29 1.300 442 514.40 1.288 577 505.49 1.265 1000 358.52 0.898 291 351.81 0.881 838 344.73 0.863 342
in CDCl3
KBr disc
nujol mull
