METHYL 4-BROMOCROTONATE(6000-00-6) 13C NMR
Product NameMETHYL 4-BROMOCROTONATE
CAS6000-00-6
Molecular FormulaC5H7BrO2
Molecular Weight179.01
InChIInChI=1S/C5H7BrO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3/b3-2+
InChIKey RWIKCBHOVNDESJ-NSCUHMNNSA-N
SmilesC(OC)(=O)/C=C/CBr
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MassMS-NW-5453 methyl trans-4-bromocrotonate C5H7BrO2 (Mass of molecular ion: 178)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
14.0 1.2 15.0 23.6 26.0 3.2 27.0 7.5 28.0 3.8 29.0 6.6 30.0 1.5 31.0 2.5 37.0 5.1 38.0 11.1 39.0 55.1 40.0 14.1 41.0 21.9 42.0 4.1 43.0 1.7 45.0 1.5 53.0 1.9 54.0 1.7 55.0 6.8 56.0 2.0 59.0 17.9 67.0 1.5 68.0 45.2 69.0 5.5 71.0 10.0 77.0 1.2 79.0 2.4 80.0 3.0 81.0 2.2 82.0 2.8 83.0 1.6 84.0 2.0 85.0 2.6 93.0 2.5 94.0 2.9 95.0 2.4 96.0 2.6 98.0 1.9 99.0 100.0 100.0 6.0 119.0 10.9 121.0 9.9 135.0 1.0 146.0 6.4 147.0 27.1 148.0 7.5 149.0 28.4 150.0 1.3 151.0 2.2 177.0 3.3 178.0 29.1 179.0 6.3 180.0 28.6 181.0 3.4 199.0 1.0
90 MHz in CDCl3
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1H NMR 89.56 MHz C5 H7 Br O2 0.04 ml : 0.5 ml CDCl3 methyl trans-4-bromocrotonate 
Assign. Shift(ppm)
A 7.003 B 6.046 C 4.015 D 3.759 J(A,B)=15.3HZ. J(A,C)=7.3HZ. J(B,C)=1.2HZ.
Hz ppm Int.643.69 7.188 32 636.31 7.105 58 629.13 7.025 37 628.38 7.017 46 620.94 6.934 79 613.75 6.853 51 549.13 6.132 45 547.94 6.119 97 546.69 6.105 48 533.81 5.961 32 532.56 5.947 69 531.38 5.934 34 363.75 4.062 161 362.50 4.048 166 356.44 3.980 150 355.19 3.966 158 337.88 3.773 24 336.63 3.759 1000
in CDCl3
liquid film
