Ethyl butyrylacetate (3249-68-1) MS

Product NameEthyl butyrylacetate

CAS 3249-68-1

Molecular FormulaC8H14O3

Molecular Weight158.2

InChIInChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3

InChIKey KQWWVLVLVYYYDT-UHFFFAOYSA-N

SmilesC(OCC)(=O)CC(=O)CCC

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Mass

MS-NW-9423          
ethyl 3-oxohexanoate
C8H14O3             (Mass of molecular ion:    158)

   Source Temperature: 250 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      15.0       2.5
      26.0       1.7
      27.0      19.9
      28.0       3.5
      29.0      44.0
      30.0       1.2
      31.0       6.6
      39.0       6.2
      40.0       1.4
      41.0      17.4
      42.0      13.4
      43.0      97.7
      44.0       3.6
      45.0       5.3
      46.0       1.0
      55.0       4.1
      56.0       2.2
      58.0       3.0
      60.0       5.6
      61.0       2.1
      69.0      10.4
      70.0       6.7
      71.0     100.0
      72.0       4.5
      73.0       1.8
      84.0       9.3
      87.0       8.4
      88.0       4.9
      97.0       1.5
     102.0       1.2
     112.0       1.4
     113.0       5.4
     115.0      13.9
     130.0       5.5
     143.0       2.0
     158.0       5.8

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₁₄ O₃	0.05 ml : 0.5 ml CDCl₃
ethyl 3-oxohexanoate

    Assign.     Shift(ppm)

      A             4.192
      B             3.439
      C             2.524
      D             1.62
      E             1.281
      F             0.933

     Hz     ppm     Int.

    386.49   4.316    143
    379.31   4.236    420
    376.57   4.205     35
    372.13   4.156    438
    365.04   4.076    155
    308.04   3.440   1000
    234.22   2.616    151
    227.12   2.536    358
    219.95   2.456    253
    157.74   1.762     68
    156.71   1.750    101
    154.92   1.730     30
    149.79   1.673    192
    148.94   1.664    133
    146.46   1.636     45
    142.87   1.596    159
    141.85   1.584    190
    140.05   1.564     56
    134.92   1.507    137
    133.30   1.489     44
    128.34   1.434     47
    126.89   1.417     32
    121.77   1.360    479
    114.67   1.281    951
    109.63   1.225     74
    107.50   1.201    436
    102.88   1.149     39
     90.15   1.007    338
     85.02   0.950    121
     83.31   0.931    600
     75.62   0.845    206
     74.60   0.833    123

in CDCl3