isobutyl 2-ethylhexanoate(7434-89-1) IR1

Product Nameisobutyl 2-ethylhexanoate

CAS 7434-89-1

Molecular FormulaC12H24O2

Molecular Weight200.32

InChIInChI=1S/C12H24O2/c1-5-7-8-11(6-2)12(13)14-9-10(3)4/h10-11H,5-9H2,1-4H3

InChIKey FPBZIVPZCGICNQ-UHFFFAOYSA-N

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

Request For Quotation

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-3552          
isobutyl 2-ethylhexanoate
C12H24O2            (Mass of molecular ion:    200)

   Source Temperature: 220 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      27.0       9.4
      28.0       2.1
      29.0      22.7
      39.0       7.3
      40.0       1.4
      41.0      38.6
      42.0       5.4
      43.0      25.2
      45.0       2.0
      53.0       1.8
      55.0      20.4
      56.0      52.4
      57.0     100.0
      58.0       7.2
      59.0       1.5
      69.0       4.9
      70.0       5.8
      71.0       2.4
      73.0      20.5
      74.0       1.3
      83.0       2.1
      85.0       1.3
      87.0      12.9
      88.0      64.4
      89.0      10.0
      97.0       2.4
      98.0       2.4
      99.0      30.0
     100.0       2.4
     101.0      12.6
     102.0       1.0
     103.0       1.4
     114.0       1.4
     115.0       9.3
     116.0      12.2
     117.0       3.2
     127.0      63.7
     128.0       5.8
     129.0       2.2
     130.0       1.0
     143.0       1.0
     144.0      21.6
     145.0      70.4
     146.0       6.4
     172.0       3.8

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₂ H₂₄ O₂	0.05 ml : 0.5 ml CDCl₃
isobutyl 2-ethylhexanoate

    Assign.     Shift(ppm)

      A             3.866
      B             2.273
      C             1.938
      D     *1      1.64
      E     *2      1.59
      F     *1      1.52
      G     *2      1.46
      J          1.33 to 1.25
      K             0.942
      L             0.896
      M             0.885

     Hz     ppm     Int.

   1548.58   3.875    459
   1541.99   3.859    464
    917.97   2.297     44
    914.43   2.289     44
    912.60   2.284     31
    909.06   2.275     85
    905.64   2.267     31
    903.69   2.262     50
    900.27   2.253     49
    787.96   1.972     51
    781.25   1.955     83
    774.54   1.939    104
    767.94   1.922     86
    761.23   1.905     46
    666.50   1.668     34
    659.06   1.650     45
    657.96   1.647     52
    656.37   1.643     33
    652.95   1.634     62
    651.73   1.631     62
    650.39   1.628     57
    645.51   1.616     71
    644.17   1.612     84
    636.84   1.594     75
    634.77   1.589     42
    618.65   1.548     47
    613.16   1.535     51
    611.21   1.530     53
    605.71   1.516     61
    599.85   1.501     44
    597.78   1.496     40
    594.97   1.489     30
    592.29   1.483     67
    586.91   1.469     56
    584.72   1.464     44
    579.22   1.450     40
    532.35   1.333     52
    529.79   1.326     42
    526.12   1.317     68
    525.15   1.315     65
    522.34   1.307     49
    519.17   1.300     85
    517.21   1.295     58
    515.50   1.290     76
    513.06   1.284    111
    510.13   1.277     96
    507.45   1.270    105
    505.49   1.265     80
    502.81   1.259     74
    501.83   1.256     74
    500.85   1.254     75
    499.88   1.251     80
    495.85   1.241     38
    495.00   1.239     39
    493.29   1.235     50
    491.09   1.229     33
    380.00   0.951   1000
    373.29   0.935    948
    368.16   0.922     39
    365.72   0.916    302
    360.60   0.903    226
    358.28   0.897    568
    355.96   0.891    118
    353.64   0.885    410
    350.83   0.878    306
    346.31   0.867    236

in CDCl3

liquid film

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