Methyl 5-bromovalerate(5454-83-1) IR1
Product NameMethyl 5-bromovalerate
CAS5454-83-1
Molecular FormulaC6H11BrO2
Molecular Weight195.05
InChIInChI=1S/C6H11BrO2/c1-9-6(8)4-2-3-5-7/h2-5H2,1H3
InChIKey RAVVJKCSZXAIQP-UHFFFAOYSA-N
SmilesC(OC)(=O)CCCCBr
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MassMS-NW-5471 methyl 5-bromovalerate C6H11BrO2 (Mass of molecular ion: 194)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
15.0 22.5 26.0 3.7 27.0 24.4 28.0 9.9 29.0 18.9 31.0 2.9 38.0 1.0 39.0 12.4 40.0 1.6 41.0 18.5 42.0 5.1 43.0 4.8 45.0 3.7 50.0 1.0 51.0 1.4 53.0 4.7 54.0 4.2 55.0 100.0 56.0 6.7 57.0 5.4 59.0 36.4 60.0 1.5 71.0 1.8 72.0 1.3 73.0 39.5 74.0 2.8 80.0 1.2 82.0 1.3 83.0 28.0 84.0 1.8 87.0 86.9 88.0 8.3 93.0 1.4 95.0 1.3 101.0 4.6 107.0 3.7 109.0 3.4 114.0 1.7 115.0 55.8 116.0 4.2 135.0 11.5 137.0 10.9 162.0 1.2 163.0 13.4 164.0 1.8 165.0 13.2 194.0 1.3 196.0 1.4
90 MHz in CDCl3
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1H NMR 89.56 MHz C6 H11 Br O2 0.04 ml : 0.5 ml CDCl3 methyl 5-bromovalerate 
Assign. Shift(ppm)
A 3.678 B 3.41 C 2.35 D 1.89 E 1.79
Hz ppm Int.329.44 3.679 1000 311.88 3.483 64 307.75 3.437 40 305.69 3.414 201 301.25 3.364 30 299.44 3.344 80 217.63 2.430 42 210.94 2.356 111 204.50 2.284 53 172.50 1.927 41 170.94 1.909 46 170.06 1.899 41 168.56 1.883 130 165.75 1.851 87 164.56 1.838 81 163.69 1.828 67 162.06 1.810 99 160.31 1.790 35 160.00 1.787 35 159.25 1.779 31 158.00 1.765 46 157.13 1.755 33
in CDCl3
liquid film
