2-Bromo-4-butanolide(5061-21-2) ¹H NMR

Product Name2-Bromo-4-butanolide

CAS 5061-21-2

Molecular FormulaC4H5BrO2

Molecular Weight164.99

InChIInChI=1S/C4H5BrO2/c5-3-1-2-7-4(3)6/h3H,1-2H2

InChIKey LFJJGHGXHXXDFT-UHFFFAOYSA-N

SmilesO1CCC(Br)C1=O

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Mass

MS-NW-5817          
2-bromo-4-butanolide
C4H5BrO2            (Mass of molecular ion:    164)

   Source Temperature: 250 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      26.0       3.8
      27.0      14.2
      28.0       1.4
      29.0       3.9
      38.0       1.1
      39.0       9.8
      40.0       2.2
      41.0     100.0
      42.0       3.6
      55.0       7.1
     107.0       1.4
     109.0       1.1
     120.0       3.2
     122.0       3.1

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₄ H₅ Br O₂	0.05 ml : 0.5 ml CDCl₃
2-bromo-4-butanolide

    Assign.     Shift(ppm)

      A     *1      4.53
      B     *1      4.48
      C             4.468
      D     *2      2.853
      E     *2      2.518

     Hz     ppm     Int.

   1819.09   4.552    205
   1817.02   4.547     35
   1812.87   4.537    230
   1809.94   4.529    428
   1803.71   4.514    466
   1801.39   4.508    417
   1795.17   4.492    431
   1791.63   4.483    786
   1788.33   4.475    853
   1784.18   4.465    993
   1782.71   4.461    345
   1780.88   4.457   1000
   1779.42   4.453    291
   1777.83   4.449     70
   1774.90   4.442    241
   1771.61   4.433    240
   1160.16   2.903    163
   1153.08   2.886    191
   1152.34   2.884    216
   1151.61   2.882    190
   1145.39   2.866    334
   1144.53   2.864    215
   1143.92   2.863    204
   1138.43   2.849    242
   1137.82   2.848    281
   1136.84   2.845    332
   1130.74   2.830    240
   1130.00   2.828    245
   1129.39   2.826    249
   1122.31   2.809    189
   1019.41   2.551    209
   1016.11   2.543    398
   1012.82   2.535    313
   1011.35   2.531     68
   1009.89   2.527    388
   1006.59   2.519    216
   1004.88   2.515    183
   1001.59   2.507    341
    998.29   2.498    267
    995.36   2.491    323
    992.07   2.483    179

in CDCl3