Ethyl 4-acetylbutyrate(13984-57-1) MS

Product NameEthyl 4-acetylbutyrate

CAS 13984-57-1

Molecular FormulaC8H14O3

Molecular Weight158.2

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

InChIKey MGPSIDGTLFKDEY-UHFFFAOYSA-N

SmilesC(OCC)(=O)CCCC(=O)C

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Ethyl 4-acetylbutyrate(13984-57-1) MS
Mass

MS-IW-7535          
ethyl 5-oxohexanoate
C8H14O3             (Mass of molecular ion:    158)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       5.1
      18.0       3.1
      26.0       3.2
      27.0      13.3
      28.0       6.5
      29.0      18.0
      31.0       4.9
      39.0       6.3
      40.0       1.8
      41.0       8.8
      42.0      20.3
      43.0     100.0
      44.0       4.7
      45.0      15.2
      46.0       1.2
      49.0       1.1
      53.0       1.2
      55.0      37.5
      56.0       1.8
      58.0       9.8
      60.0      18.2
      61.0      11.9
      67.0       1.0
      68.0       1.4
      69.0       5.2
      70.0      14.8
      71.0      10.8
      73.0      10.8
      83.0       2.2
      84.0      25.8
      85.0      37.9
      86.0       2.6
      87.0      19.4
      88.0      51.8
      89.0       3.5
      94.0       1.1
      97.0       3.7
     101.0      10.3
     111.0       1.2
     112.0      70.5
     113.0      62.4
     114.0       4.5
     115.0      10.4
     116.0       4.9
     143.0       3.2
     158.0       3.6
     159.0       1.0

400 MHz in CDCl3

Ethyl 4-acetylbutyrate(13984-57-1) MS

¹H NMR	399.65 MHz
C₈ H₁₄ O₃	0.085 g : 0.5 ml CDCl₃
ethyl 5-oxohexanoate

    Assign.     Shift(ppm)

      A             4.126
      B             2.523
      C             2.330
      D             2.148
      E             1.887
      F             1.258

     Hz     ppm     Int.

   1659.91   4.154    154
   1652.83   4.136    425
   1645.63   4.118    419
   1638.55   4.100    155
   1015.99   2.543    181
   1008.79   2.525    343
   1001.59   2.507    199
    938.84   2.350    230
    931.52   2.331    455
    924.32   2.313    263
    858.76   2.149   1000
    768.68   1.924     65
    761.35   1.906    251
    754.15   1.888    364
    746.95   1.870    243
    739.75   1.851     51
    509.77   1.276    508
    502.69   1.258    856
    495.48   1.240    480

in CDCl3