Methyl isovalerate(556-24-1) ¹³C NMR

Product NameMethyl isovalerate

CAS 556-24-1

Molecular FormulaC6H12O2

Molecular Weight116.16

InChIInChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3

InChIKey OQAGVSWESNCJJT-UHFFFAOYSA-N

SmilesC(OC)(=O)CC(C)C

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Mass

MS-NW-0796          
methyl isovalerate
C6H12O2             (Mass of molecular ion:    116)

   Source Temperature: 230 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       6.1
      27.0       7.7
      28.0       1.8
      29.0      11.7
      31.0       2.1
      38.0       1.1
      39.0      11.4
      40.0       1.8
      41.0      24.7
      42.0       4.8
      43.0      30.0
      44.0       1.9
      45.0       1.0
      55.0       3.4
      56.0       4.7
      57.0      26.5
      58.0       1.2
      59.0      25.1
      69.0       5.6
      73.0       2.9
      74.0     100.0
      75.0       3.8
      85.0      30.0
      86.0       1.7
     101.0      14.5
     116.0       1.5

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₆ H₁₂ O₂	0.04 ml : 0.5 ml CDCl₃
methyl isovalerate

    Assign.     Shift(ppm)

      A             3.663
      B             2.20
      C             2.10
      D             0.957

     Hz     ppm     Int.

    329.75   3.682     25
    328.06   3.664   1000
    198.81   2.220     47
    197.94   2.211     50
    195.81   2.187    146
    194.00   2.167    145
    188.56   2.106     23
    186.81   2.086     28
     88.81   0.992    447
     87.44   0.977    163
     85.69   0.957    134
     83.69   0.935    135
     82.25   0.919    368

in CDCl3