2-Acetylbutyrolactone(517-23-7) MS

Product Name2-Acetylbutyrolactone

CAS 517-23-7

Molecular FormulaC6H8O3

Molecular Weight128.13

InChIInChI=1S/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3

InChIKey OMQHDIHZSDEIFH-UHFFFAOYSA-N

SmilesO1CCC(C(C)=O)C1=O

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Mass

MS-NW-8455          
alpha-acetyl-gamma-butyrolactone
C6H8O3              (Mass of molecular ion:    128)

   Source Temperature: 260 °C
   Sample Temperature: 140 °C
   Reservoir, 75 eV

      14.0       1.2
      15.0       9.4
      26.0       3.0
      27.0      11.8
      28.0       3.2
      29.0       5.8
      38.0       1.4
      39.0       8.9
      40.0       2.1
      41.0      21.9
      42.0      12.1
      43.0     100.0
      44.0       3.6
      45.0       1.6
      53.0       1.5
      55.0      16.3
      56.0       1.0
      57.0       1.8
      58.0       6.9
      68.0       5.9
      69.0       9.1
      70.0       2.6
      71.0       3.6
      82.0       1.1
      85.0      10.8
      86.0      45.9
      87.0       2.2
      95.0       1.3
     100.0       1.1
     110.0       1.0
     113.0       3.2
     128.0       2.6

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₆ H₈ O₃	0.05 ml : 0.5 ml CDCl₃
alpha-acetyl-gamma-butyrolactone

    Assign.     Shift(ppm)

      A     *1      4.36
      B     *1      4.34
      C             3.781
      D     *2      2.732
      E             2.430
      F     *2      2.348
     
     ASSIGNED BY H-H COSY

     Hz     ppm     Int.

   1758.79   4.401     68
   1752.93   4.387     62
   1751.59   4.383     52
   1749.88   4.379    134
   1744.14   4.365    140
   1741.58   4.358    144
   1740.36   4.355    142
   1735.84   4.344    131
   1733.40   4.338    158
   1732.42   4.335    152
   1731.45   4.333     69
   1725.59   4.318    139
   1724.49   4.316     68
   1723.51   4.313     66
   1716.67   4.296     55
   1519.41   3.802    124
   1512.21   3.784    135
   1510.13   3.779    131
   1502.93   3.761    129
   1109.99   2.778     46
   1103.03   2.760     82
   1101.68   2.757     51
   1096.92   2.745     62
   1095.95   2.743     58
   1094.73   2.740     77
   1089.97   2.728     95
   1088.62   2.724     62
   1087.65   2.722     50
   1082.76   2.710     63
   1081.67   2.707     86
   1074.46   2.689     48
    971.44   2.431   1000
    955.57   2.392     52
    949.83   2.377     56
    947.75   2.372     61
    946.29   2.368     55
    942.38   2.359     65
    942.02   2.358     64
    940.55   2.354     56
    938.48   2.349     59
    936.65   2.344     49
    934.57   2.339     51
    933.11   2.335     61
    932.74   2.334     62
    928.83   2.325     46
    927.37   2.321     46
    925.29   2.316     45
    919.56   2.301     41

in CDCl3