599-04-2

D-(-)-PANTOLACTONE(599-04-2) ¹³C NMR

Product NameD-(-)-PANTOLACTONE

CAS 599-04-2

Molecular FormulaC6H10O3

Molecular Weight130.14

InChIInChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1

InChIKey SERHXTVXHNVDKA-BYPYZUCNSA-N

SmilesO1CC(C)(C)[C@@H](O)C1=O

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D-(-)-PANTOLACTONE(599-04-2) <sup>13</sup>C NMR
Mass

MS-NW-1240          
D-(-)-panto-1,4-lactone
C6H10O3             (Mass of molecular ion:    130)

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

      15.0       2.3
      26.0       1.2
      27.0      15.7
      28.0       3.4
      29.0      11.3
      30.0       3.5
      31.0       6.0
      38.0       1.4
      39.0      12.3
      40.0       2.5
      41.0      24.6
      42.0       2.8
      43.0      30.9
      44.0       2.7
      45.0       4.4
      53.0       6.6
      54.0       1.1
      55.0       9.3
      56.0       6.3
      57.0      19.6
      58.0       3.5
      67.0       2.6
      68.0       8.1
      69.0       1.4
      71.0     100.0
      72.0       9.3
      73.0       4.4
      85.0       1.4
      86.0       1.6

90 MHz in CDCl3

D-(-)-PANTOLACTONE(599-04-2) <sup>13</sup>C NMR

¹H NMR	89.56 MHz
C₆ H₁₀ O₃	0.047 g : 0.5 ml CDCl₃
D-(-)-panto-1,4-lactone

    Assign.     Shift(ppm)

      A     *1      4.169
      B             4.003
      C             3.98
      D     *1      3.622
      E     *2      1.230
      F     *2      1.084
     
     J(A,D)=-4.4HZ

     Hz     ppm     Int.

    375.88   4.197    120
    374.25   4.179     36
    371.50   4.149    144
    358.50   4.003    345
    356.69   3.983    246
    326.19   3.643     81
    321.94   3.595     69
    110.13   1.230   1000
     97.13   1.085    819

in CDCl3