O-ACETYLRICINOLEIC ACID METHYL ESTER(140-03-4) IR1
Product NameO-ACETYLRICINOLEIC ACID METHYL ESTER
CAS140-03-4
Molecular FormulaC21H38O4
Molecular Weight354.52
InChIInChI=1S/C21H38O4/c1-4-5-6-13-16-20(25-19(2)22)17-14-11-9-7-8-10-12-15-18-21(23)24-3/h11,14,20H,4-10,12-13,15-18H2,1-3H3/b14-11-/t20-/m1/s1
InChIKey CMOYPQWMTBSLJK-ACQXMXPUSA-N
SmilesC(OC)(=O)CCCCCCC/C=C\C[C@H](OC(C)=O)CCCCCC
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MassMS-IW-6349 methyl (R)-cis-12-acetoxy-9-octadecenoate C21H38O4 (Mass of molecular ion: 354)
Source Temperature: 130 °C Sample Temperature: 100 °C Direct, 75 eV
15.0 1.2 27.0 1.5 29.0 3.9 39.0 1.8 41.0 13.1 42.0 1.9 43.0 85.9 44.0 2.5 45.0 1.8 53.0 2.1 54.0 8.6 55.0 23.1 56.0 2.2 57.0 4.2 59.0 4.4 60.0 1.4 66.0 1.5 67.0 25.3 68.0 14.1 69.0 14.2 70.0 1.8 71.0 2.4 73.0 1.2 74.0 9.9 75.0 1.5 77.0 1.5 79.0 7.5 80.0 7.7 81.0 28.0 82.0 22.9 83.0 11.9 84.0 7.4 85.0 3.2 87.0 6.8 91.0 2.1 93.0 5.1 94.0 8.2 95.0 23.1 96.0 26.8 97.0 19.1 98.0 10.3 99.0 1.8 101.0 1.8 105.0 1.3 106.0 1.2 107.0 4.0 108.0 6.3 109.0 14.1 110.0 17.3 111.0 6.3 112.0 1.7 113.0 2.3 114.0 1.0 115.0 3.2 119.0 1.8 120.0 1.3 121.0 5.2 122.0 6.5 123.0 10.9 124.0 16.3 125.0 4.6 126.0 1.0 127.0 1.1 128.0 1.2 129.0 2.5 132.0 1.1 133.0 1.8 135.0 6.0 136.0 7.7 137.0 8.1 138.0 10.2 139.0 2.4 140.0 1.5 141.0 2.0 143.0 2.4 147.0 2.3 148.0 2.3 149.0 5.4 150.0 19.2 151.0 7.7 152.0 6.8 153.0 1.9 154.0 2.4 155.0 1.8 157.0 1.8 163.0 3.2 164.0 10.1 165.0 6.2 166.0 10.1 167.0 2.9 168.0 3.3 169.0 1.0 173.0 1.1 177.0 2.3 178.0 6.8 179.0 3.2 180.0 3.4 181.0 2.2 182.0 4.1 183.0 1.2 187.0 1.4 190.0 1.3 191.0 1.6 192.0 2.6 193.0 1.6 195.0 2.9 196.0 4.6 206.0 1.3 208.0 7.1 209.0 2.9 210.0 3.0 220.0 6.1 221.0 1.5 222.0 2.1 223.0 1.8 224.0 2.6 227.0 1.4 234.0 2.1 237.0 1.2 238.0 1.3 240.0 2.4 251.0 1.0 262.0 24.6 263.0 21.4 264.0 5.4 265.0 1.8 279.0 1.1 294.0 100.0 295.0 23.0 296.0 3.5 298.0 1.1 323.0 1.3
400 MHz in CDCl3
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1H NMR 399.65 MHz C21 H38 O4 0.05 ml : 0.5 ml CDCl3 methyl (R)-cis-12-acetoxy-9-octadecenoate 
Assign. Shift(ppm)
A 5.467 B 5.328 C 4.872 D 3.662 E 2.30 F 2.29 G 2.025 J 2.02 K 1.620 L 1.523 M 1.31 N 1.27 P 0.879
Hz ppm Int.2191.16 5.483 31 2180.18 5.456 44 2134.89 5.342 53 2133.54 5.339 37 2124.02 5.315 33 1953.86 4.889 47 1947.63 4.874 70 1941.41 4.858 48 1463.75 3.663 981 927.37 2.321 128 922.73 2.309 55 919.92 2.302 223 917.24 2.296 102 912.23 2.283 173 910.40 2.278 94 904.30 2.263 36 903.08 2.260 37 816.89 2.045 53 809.57 2.026 1000 805.91 2.017 103 805.18 2.015 103 798.10 1.997 41 654.42 1.638 48 647.34 1.620 71 642.82 1.609 44 640.14 1.602 54 616.70 1.544 63 610.47 1.528 69 606.08 1.517 34 605.71 1.516 34 603.76 1.511 32 522.22 1.307 476 514.16 1.287 237 511.35 1.280 241 507.81 1.271 292 503.78 1.261 255 357.79 0.896 101 356.08 0.891 94 351.07 0.879 303 344.12 0.862 122
in CDCl3
liquid film
