8-Bromooctanoic acid(17696-11-6) IR2
Product Name8-Bromooctanoic acid
CAS17696-11-6
Molecular FormulaC8H15BrO2
Molecular Weight223.11
InChIInChI=1S/C8H15BrO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7H2,(H,10,11)
InChIKey BKJFDZSBZWHRNH-UHFFFAOYSA-N
SmilesC(O)(=O)CCCCCCCBr
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MassMS-IW-0558 8-bromooctanoic acid C8H15BrO2 (Mass of molecular ion: 222)
Source Temperature: 140 °C Sample Temperature: 100 °C Direct, 75 eV
27.0 8.3 28.0 2.6 29.0 7.2 39.0 6.3 40.0 1.2 41.0 21.4 42.0 4.9 43.0 12.0 45.0 5.9 53.0 2.1 54.0 1.8 55.0 41.3 56.0 3.5 57.0 3.4 59.0 3.3 60.0 100.0 61.0 7.2 67.0 5.2 68.0 1.8 69.0 9.1 70.0 1.1 73.0 44.6 74.0 4.7 79.0 1.1 81.0 4.1 82.0 5.2 83.0 44.3 84.0 3.0 85.0 1.1 87.0 4.4 95.0 1.3 96.0 2.5 97.0 17.9 98.0 1.8 101.0 2.4 107.0 2.3 109.0 2.1 115.0 2.6 121.0 1.0 124.0 3.8 125.0 86.7 126.0 7.7 135.0 1.3 137.0 1.1 143.0 37.8 144.0 3.4 162.0 3.7 163.0 13.5 164.0 4.2 165.0 13.1 179.0 1.9 181.0 1.8 193.0 2.1 195.0 2.1 205.0 1.1 207.0 1.0 223.0 1.5 225.0 1.5
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H15 Br O2 0.033 g : 0.5 ml CDCl3 8-bromooctanoic acid 
Assign. Shift(ppm)
A 11. B 3.406 C 2.358 D 1.854 E 1.640 F 1.45 G 1.35
Hz ppm Int.1368.43 3.425 490 1361.59 3.407 1000 1354.76 3.390 515 950.47 2.379 375 942.99 2.360 699 935.51 2.341 423 756.01 1.892 90 749.18 1.875 262 742.12 1.857 311 734.43 1.838 281 727.59 1.821 121 671.82 1.682 46 664.34 1.663 143 657.08 1.645 218 649.81 1.626 177 644.90 1.614 46 642.12 1.607 68 591.48 1.480 53 583.57 1.461 131 577.80 1.446 169 577.16 1.445 168 571.82 1.431 114 569.90 1.426 145 565.62 1.416 57 562.84 1.409 87 559.64 1.401 59 555.58 1.391 71 553.44 1.385 91 551.09 1.379 119 545.96 1.367 232 543.83 1.361 523 540.19 1.352 392 536.77 1.344 375 533.57 1.336 212 530.15 1.327 87 528.65 1.323 74 525.88 1.316 54
in CDCl3
KBr disc
nujol mull
