6628-79-1

BETA-METHYLLEVULINIC ACID(6628-79-1) ¹³C NMR

Product NameBETA-METHYLLEVULINIC ACID

CAS 6628-79-1

Molecular FormulaC6H10O3

Molecular Weight130.14

InChIInChI=1S/C6H10O3/c1-4(5(2)7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)

InChIKey NFIWUVRBASXMGK-UHFFFAOYSA-N

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

Request For Quotation

¹HNMR

¹³CNMR

IR1

BETA-METHYLLEVULINIC ACID(6628-79-1) <sup>13</sup>C NMR
Mass

MS-IW-4090          
3-methyl-4-oxovaleric acid
C6H10O3             (Mass of molecular ion:    130)

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

      15.0       5.4
      17.0       9.5
      18.0      48.8
      27.0       7.0
      28.0       3.1
      29.0       1.5
      31.0       1.1
      39.0       7.2
      40.0       1.5
      41.0      15.0
      42.0      26.2
      43.0     100.0
      44.0       5.6
      45.0      18.0
      55.0       2.9
      60.0       1.6
      61.0      41.2
      62.0       1.0
      69.0       6.1
      70.0      42.8
      71.0       4.5
      73.0      18.4
      85.0       1.0
      87.0       4.8
      88.0       2.3
     112.0       1.4
     113.0       3.7
     130.0       7.9

400 MHz in CDCl3

BETA-METHYLLEVULINIC ACID(6628-79-1) <sup>13</sup>C NMR

¹H NMR	399.65 MHz
C₆ H₁₀ O₃	0.038 g : 0.5 ml CDCl₃
3-methyl-4-oxovaleric acid

    Assign.     Shift(ppm)

      A            10.8
      B             2.998
      C     *1      2.809
      D     *1      2.351
      E             2.224
      F             1.179

     Hz     ppm     Int.

   1209.27   3.026     28
   1201.76   3.008     49
   1195.53   2.992     52
   1188.57   2.975     36
   1136.18   2.843     57
   1127.39   2.821     47
   1118.96   2.800     67
   1110.36   2.779     56
    950.08   2.378     70
    944.96   2.365     68
    933.05   2.335     58
    927.92   2.322     56
    889.09   2.225    598
    474.95   1.189   1000
    467.62   1.171    972

in CDCl3