ISOBUTYRIC ACID 2-ETHOXYETHYL ESTER(54396-97-3) ¹³C NMR

Product NameISOBUTYRIC ACID 2-ETHOXYETHYL ESTER

CAS 54396-97-3

Molecular FormulaC8H16O3

Molecular Weight160.21

InChIInChI=1S/C8H16O3/c1-4-10-5-6-11-8(9)7(2)3/h7H,4-6H2,1-3H3

InChIKey ANSOCBLHUNAGRK-UHFFFAOYSA-N

SmilesC(OCCOCC)(=O)C(C)C

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Mass

MS-NW-4311          
2-ethoxyethyl isobutyrate
C8H16O3             (Mass of molecular ion:    160)

   Source Temperature: 230 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      15.0       3.3
      18.0       2.0
      19.0       1.2
      26.0       1.5
      27.0      16.9
      28.0       5.3
      29.0      14.8
      31.0      29.9
      39.0       4.3
      40.0       1.0
      41.0      14.6
      42.0       4.3
      43.0     100.0
      44.0      29.4
      45.0      27.1
      55.0       1.5
      57.0       1.0
      59.0      42.2
      60.0       1.6
      70.0       2.5
      71.0      71.4
      72.0      66.7
      73.0       5.2
      86.0       4.6
      87.0       2.5
      88.0       2.0
      89.0       6.7
     101.0       1.0
     115.0       4.8
     116.0       6.6

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₁₆ O₃	0.04 ml : 0.5 ml CDCl₃
2-ethoxyethyl isobutyrate

    Assign.     Shift(ppm)

      A             4.216
      B             3.63
      C             3.54
      D             2.572
      E             1.191
      F             1.180

     Hz     ppm     Int.

    383.13   4.278     84
    379.69   4.240     40
    379.00   4.232     74
    378.38   4.225    110
    376.75   4.207     66
    376.00   4.199     44
    373.25   4.168    139
    329.69   3.682    144
    327.00   3.652     80
    326.19   3.643     76
    324.75   3.627    115
    324.63   3.625    115
    323.94   3.618     83
    323.19   3.609     50
    320.19   3.576    300
    313.19   3.497    232
    306.38   3.421     68
    238.88   2.668     39
    232.13   2.592     49
    225.00   2.513     50
    115.25   1.287    222
    108.50   1.212   1000
    101.69   1.136    724

in CDCl3