Levulinic acid(123-76-2) IR1

Product NameLevulinic acid

CAS 123-76-2

Molecular FormulaC5H8O3

Molecular Weight116.12

InChIInChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)

InChIKey JOOXCMJARBKPKM-UHFFFAOYSA-N

SmilesC(O)(=O)CCC(=O)C

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Levulinic acid(123-76-2) IR1
Mass

MS-NW-0460          
4-oxovaleric acid
C5H8O3              (Mass of molecular ion:    116)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      14.0       1.0
      15.0       5.9
      18.0       2.9
      26.0       1.9
      27.0       7.8
      28.0       4.5
      29.0       7.9
      31.0       1.0
      39.0       1.5
      41.0       1.2
      42.0       4.6
      43.0     100.0
      44.0       2.6
      45.0       6.5
      55.0       9.2
      56.0      27.9
      57.0       1.9
      61.0       1.4
      71.0       2.1
      73.0       5.9
      74.0       1.6
      98.0       1.5
      99.0       2.2
     101.0       3.1
     116.0       2.4

400 MHz in CDCl3

Levulinic acid(123-76-2) IR1

¹H NMR	399.65 MHz
C₅ H₈ O₃	0.05 ml : 0.5 ml CDCl₃
4-oxovaleric acid

    Assign.     Shift(ppm)

      A            10.4
      B             2.773
      C             2.613
      D             2.205

     Hz     ppm     Int.

   1114.65   2.790    168
   1108.40   2.774    318
   1101.68   2.757    237
   1051.33   2.631    332
   1045.68   2.617    258
   1044.62   2.614    425
   1038.36   2.599    202
    881.35   2.206   1000

in CDCl3