Ethyl 7-bromoheptanoate(29823-18-5) MS
Product NameEthyl 7-bromoheptanoate
CAS29823-18-5
Molecular FormulaC9H17BrO2
Molecular Weight237.13
InChIInChI=1S/C9H17BrO2/c1-2-12-9(11)7-5-3-4-6-8-10/h2-8H2,1H3
InChIKey OOBFNDGMAGSNKA-UHFFFAOYSA-N
SmilesC(OCC)(=O)CCCCCCBr
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MassMS-IW-9327 ethyl 7-bromoheptanoate C9H17BrO2 (Mass of molecular ion: 236)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
18.0 1.2 26.0 1.9 27.0 14.9 28.0 6.8 29.0 25.3 31.0 2.0 39.0 7.9 40.0 2.2 41.0 24.0 42.0 6.1 43.0 14.1 44.0 1.1 45.0 11.0 53.0 2.9 54.0 2.5 55.0 33.0 56.0 5.3 57.0 3.2 60.0 23.3 61.0 16.3 67.0 5.5 68.0 5.5 69.0 10.2 70.0 14.8 71.0 1.0 73.0 9.4 74.0 1.8 79.0 1.3 80.0 2.5 81.0 3.0 82.0 3.3 83.0 28.8 84.0 3.2 85.0 1.1 87.0 2.5 88.0 100.0 89.0 5.7 101.0 5.8 107.0 1.3 109.0 1.6 110.0 2.5 111.0 13.9 112.0 1.1 115.0 1.6 121.0 1.2 123.0 1.0 129.0 4.0 157.0 7.6 191.0 9.0 193.0 8.8
400 MHz in CDCl3
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1H NMR 399.65 MHz C9 H17 Br O2 0.05 ml : 0.5 ml CDCl3 ethyl 7-bromoheptanoate 
Assign. Shift(ppm)
A 4.126 B 3.408 C 2.302 D 1.867 E 1.642 F 1.460 G 1.360 J 1.256
Hz ppm Int.1659.67 4.153 177 1652.59 4.136 484 1645.39 4.118 489 1638.31 4.100 177 1368.77 3.425 306 1362.06 3.409 575 1355.22 3.392 314 927.86 2.322 257 920.41 2.304 420 912.84 2.285 274 759.28 1.900 65 752.44 1.883 166 749.63 1.876 39 748.29 1.873 39 745.36 1.866 183 737.67 1.846 175 730.83 1.829 76 671.26 1.680 68 663.82 1.662 165 656.25 1.643 198 648.56 1.623 149 641.24 1.605 71 599.73 1.501 39 599.12 1.500 37 592.53 1.483 92 590.94 1.479 69 589.48 1.475 56 584.72 1.464 119 583.74 1.461 134 580.69 1.453 58 578.61 1.448 87 576.78 1.444 117 574.34 1.438 53 569.82 1.426 72 557.62 1.396 45 556.15 1.392 74 551.51 1.380 73 548.95 1.374 132 546.02 1.367 55 544.43 1.363 55 541.75 1.356 157 540.04 1.352 86 536.50 1.343 52 534.30 1.337 59 532.96 1.334 74 509.28 1.275 584 502.08 1.257 1000 495.00 1.239 563
in CDCl3
liquid film
