Methyl (S)-(+)-3-hydroxybutyrate(53562-86-0) ¹³C NMR

Product NameMethyl (S)-(+)-3-hydroxybutyrate

CAS 53562-86-0

Molecular FormulaC5H10O3

Molecular Weight118.13

InChIInChI=1S/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3/t4-/m0/s1

InChIKey LDLDJEAVRNAEBW-BYPYZUCNSA-N

SmilesC(OC)(=O)C[C@@H](O)C

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Mass

MS-NW-5422          
(+)-methyl (S)-3-hydroxybutyrate
C5H10O3             (Mass of molecular ion:    118)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      14.0       8.0
      15.0      21.8
      18.0       2.0
      19.0       2.6
      26.0       1.5
      27.0       6.5
      28.0       3.5
      29.0      17.6
      30.0       1.2
      31.0      14.7
      32.0       4.9
      33.0       6.9
      39.0       5.6
      40.0       1.2
      41.0       7.8
      42.0      26.9
      43.0     100.0
      44.0      12.3
      45.0      55.2
      46.0       1.4
      57.0       1.5
      58.0       3.8
      59.0      10.7
      60.0       1.0
      61.0      12.2
      69.0       6.2
      71.0      26.9
      72.0       1.1
      74.0      50.5
      75.0       3.0
      85.0       5.0
      87.0      16.0
     100.0       3.9
     103.0      16.1

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₅ H₁₀ O₃	0.04 ml : 0.5 ml CDCl₃
(+)-methyl (S)-3-hydroxybutyrate

    Assign.     Shift(ppm)

      A             4.21
      B             3.711
      C             3.25
      D     *1      2.49
      E     *1      2.43
      F             1.234
     
     J(A,F)=6.3HZ. J(A,D)=5.5HZ. J(A,E)=6.8HZ.

     Hz     ppm     Int.

    386.06   4.311     29
    380.63   4.251     33
    379.75   4.241     40
    379.19   4.234     35
    374.25   4.179     40
    373.75   4.174     43
    372.88   4.164     35
    367.50   4.104     33
    332.38   3.712   1000
    290.56   3.245     47
    224.25   2.504    281
    218.75   2.443    124
    217.44   2.428    126
    113.56   1.268    574
    107.25   1.198    535

in CDCl3