DIETHYL SUBERATE(2050-23-9) MS
Product NameDIETHYL SUBERATE
CAS2050-23-9
Molecular FormulaC12H22O4
Molecular Weight230.3
InChIInChI=1S/C12H22O4/c1-3-15-11(13)9-7-5-6-8-10-12(14)16-4-2/h3-10H2,1-2H3
InChIKey PEUGOJXLBSIJQS-UHFFFAOYSA-N
SmilesC(OCC)(=O)CCCCCCC(OCC)=O
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MassMS-KW-0946 diethyl suberate C12H22O4 (Mass of molecular ion: 230)
Source Temperature: 240 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 2.0 17.0 1.2 18.0 6.0 26.0 5.5 27.0 27.8 28.0 21.3 29.0 74.1 30.0 2.6 31.0 11.1 39.0 11.2 40.0 3.7 41.0 48.7 42.0 18.2 43.0 31.2 44.0 6.5 45.0 26.1 46.0 2.2 51.0 1.2 52.0 1.0 53.0 4.3 54.0 5.9 55.0 80.6 56.0 23.2 57.0 5.9 58.0 1.3 59.0 4.3 60.0 37.5 61.0 29.6 62.0 1.1 65.0 1.7 66.0 1.8 67.0 11.2 68.0 24.0 69.0 78.4 70.0 35.8 71.0 5.7 73.0 35.1 74.0 4.5 77.0 1.9 78.0 1.3 79.0 5.7 81.0 7.5 82.0 12.5 83.0 59.5 84.0 12.2 85.0 3.8 86.0 1.1 87.0 10.0 88.0 54.7 89.0 4.1 91.0 3.8 92.0 1.5 93.0 4.9 94.0 3.1 95.0 3.1 96.0 5.2 97.0 74.4 98.0 6.6 99.0 2.9 100.0 1.2 101.0 30.9 102.0 3.3 109.0 4.2 110.0 21.3 111.0 46.7 112.0 6.8 113.0 3.1 114.0 1.4 115.0 41.1 116.0 3.4 120.0 1.4 121.0 2.2 127.0 2.5 128.0 10.0 129.0 8.1 130.0 3.5 137.0 3.7 138.0 80.3 139.0 48.6 140.0 5.7 141.0 3.6 142.0 5.5 143.0 100.0 144.0 9.2 155.0 1.1 156.0 9.3 157.0 8.6 158.0 5.9 184.0 4.6 185.0 92.7 186.0 10.5 187.0 1.2 188.0 1.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C12 H22 O4 0.04 ml : 0.5 ml CDCl3 diethyl suberate 
Assign. Shift(ppm)
A 4.124 B 2.291 C 1.632 D 1.343 E 1.255
Hz ppm Int.1659.06 4.152 178 1651.98 4.134 485 1644.78 4.116 473 1637.70 4.098 172 923.10 2.310 249 915.77 2.292 390 908.08 2.273 260 666.38 1.668 33 663.70 1.661 32 658.94 1.649 90 656.49 1.643 70 654.05 1.637 74 651.61 1.631 112 649.41 1.625 76 646.48 1.618 62 644.04 1.612 77 641.60 1.606 40 544.43 1.363 114 542.97 1.359 70 540.77 1.354 114 539.55 1.351 103 536.99 1.344 208 533.57 1.336 98 532.84 1.334 95 531.13 1.329 46 529.66 1.326 79 508.67 1.273 585 506.10 1.267 35 501.59 1.256 1000 494.38 1.238 541
in CDCl3
liquid film
4880 A,200 M,liquid
