Ethyl 4-oxocyclohexanecarboxylate(17159-79-4) MS

Product NameEthyl 4-oxocyclohexanecarboxylate

CAS 17159-79-4

Molecular FormulaC9H14O3

Molecular Weight170.21

InChIInChI=1S/C9H14O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7H,2-6H2,1H3

InChIKey ZXYAWONOWHSQRU-UHFFFAOYSA-N

SmilesC1(C(OCC)=O)CCC(=O)CC1

Request For Quotation

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-9520          
ethyl 4-oxocyclohexanecarboxylate
C9H14O3             (Mass of molecular ion:    170)

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

      14.0       1.1
      15.0       3.2
      17.0       1.0
      18.0       4.6
      25.0       1.0
      26.0       8.7
      27.0      40.2
      28.0      22.2
      29.0      60.5
      30.0       1.7
      31.0       4.1
      38.0       2.0
      39.0      28.0
      40.0       6.8
      41.0      66.7
      42.0      41.3
      43.0      18.8
      44.0       4.1
      45.0       6.2
      50.0       2.0
      51.0       3.2
      52.0       2.9
      53.0       8.1
      54.0      13.6
      55.0     100.0
      56.0       8.7
      57.0       5.1
      58.0       5.2
      59.0       1.0
      60.0       3.3
      61.0       1.7
      65.0       1.7
      66.0       1.4
      67.0       8.7
      68.0      18.8
      69.0      51.8
      70.0      25.7
      71.0       6.0
      72.0       1.8
      73.0      15.2
      77.0       1.9
      78.0       1.9
      79.0       4.3
      80.0       1.2
      81.0       3.1
      82.0       3.6
      83.0       3.7
      85.0      25.9
      86.0      39.8
      87.0       3.8
      88.0       4.4
      94.0       1.2
      95.0       6.8
      96.0      94.4
      97.0      72.4
      98.0       6.6
      99.0       3.1
     100.0       1.3
     101.0      10.7
     106.0       1.1
     108.0       1.5
     113.0       8.9
     114.0      98.2
     115.0       7.6
     124.0       6.1
     125.0      34.7
     126.0       2.9
     127.0       1.0
     128.0       1.6
     141.0       7.3
     142.0      24.1
     143.0       2.0
     170.0      25.6
     171.0       3.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₉ H₁₄ O₃	0.05 ml : 0.5 ml CDCl₃
ethyl 4-oxocyclohexanecarboxylate

    Assign.     Shift(ppm)

      A             4.182
      B             2.768
      C             2.47
      D             2.37
      E             2.22
      F             2.03
      G             1.285

     Hz     ppm     Int.

   1682.01   4.209    189
   1674.80   4.191    513
   1667.72   4.173    515
   1660.52   4.155    186
   1116.09   2.793     72
   1110.35   2.779     79
   1106.32   2.769    143
   1102.42   2.759     81
   1096.56   2.744     78
    995.85   2.492    113
    991.33   2.481     64
    990.23   2.478     76
    986.69   2.469    109
    985.47   2.466    100
    981.08   2.455    211
    976.44   2.444     99
    975.59   2.442    105
    962.52   2.409    113
    956.67   2.394    127
    951.78   2.382    122
    946.78   2.370    152
    941.89   2.357     67
    936.89   2.345     63
    930.91   2.330     76
    896.12   2.243     99
    895.14   2.240     72
    892.09   2.233     93
    890.99   2.230     83
    889.04   2.225     76
    887.94   2.222     81
    886.72   2.219     85
    882.45   2.209    128
    879.52   2.201     84
    878.30   2.198    117
    828.74   2.074     77
    823.61   2.061     71
    818.73   2.049    106
    813.84   2.037    111
    808.96   2.025     71
    804.20   2.013     88
    799.44   2.001     67
    520.87   1.304    578
    513.79   1.286   1000
    506.59   1.268    548

in CDCl3