Isobutyl isobutyrate(97-85-8) ¹³C NMR

Product NameIsobutyl isobutyrate

CAS 97-85-8

Molecular FormulaC8H16O2

Molecular Weight144.21

InChIInChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3

InChIKey RXGUIWHIADMCFC-UHFFFAOYSA-N

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

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Mass

MS-NW-0905          
isobutyl isobutyrate
C8H16O2             (Mass of molecular ion:    144)

   Source Temperature: 290 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       1.1
      26.0       1.0
      27.0      14.6
      28.0       3.6
      29.0      18.0
      31.0       1.6
      39.0       9.1
      40.0       1.8
      41.0      36.0
      42.0       6.2
      43.0      89.3
      44.0       3.0
      55.0       3.3
      56.0      45.2
      57.0      36.8
      58.0       1.6
      70.0       2.4
      71.0     100.0
      72.0       4.6
      73.0       3.8
      88.0       1.8
      89.0      19.8
     101.0       5.2

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₁₆ O₂	0.04 ml : 0.5 ml CDCl₃
isobutyl isobutyrate

    Assign.     Shift(ppm)

      A             3.852
      B             2.56
      C             1.92
      D             1.177
      E             0.938

     Hz     ppm     Int.

    348.50   3.892    405
    341.94   3.818    441
    243.06   2.714     23
    235.94   2.635     50
    229.88   2.567     28
    229.06   2.558     60
    222.75   2.488     29
    221.94   2.479     60
    215.19   2.403     33
    180.13   2.012     36
    173.25   1.935     46
    166.63   1.861     43
    160.06   1.788     28
    108.56   1.213   1000
    104.19   1.164     27
    101.69   1.136    809
     86.94   0.971    869
     80.31   0.897    649

in CDCl3