Methyl (R)-(-)-3-hydroxybutyrate(3976-69-0) IR1

Product NameMethyl (R)-(-)-3-hydroxybutyrate

CAS 3976-69-0

Molecular FormulaC5H10O3

Molecular Weight118.13

InChIInChI=1S/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3/t4-/m1/s1

InChIKey LDLDJEAVRNAEBW-SCSAIBSYSA-N

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

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Mass

MS-NW-5421          
(-)-methyl (R)-3-hydroxybutyrate
C5H10O3             (Mass of molecular ion:    118)

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

      13.0       1.1
      14.0       8.5
      15.0      22.4
      18.0       1.7
      19.0       2.6
      26.0       1.5
      27.0       6.3
      28.0       4.8
      29.0      19.4
      30.0       1.4
      31.0      15.8
      32.0       5.5
      33.0       7.0
      38.0       1.0
      39.0       5.5
      40.0       1.1
      41.0       8.0
      42.0      28.8
      43.0     100.0
      44.0      13.1
      45.0      55.1
      46.0       1.4
      57.0       1.1
      58.0       4.1
      59.0      10.7
      60.0       1.1
      61.0      12.3
      69.0       6.5
      71.0      26.1
      72.0       1.1
      74.0      50.2
      75.0       2.8
      85.0       5.4
      87.0      16.7
     100.0       3.7
     103.0      15.6

400 MHz in CDCl3

90 MHz in CDCl3

¹H NMR	399.65 MHz
C₅ H₁₀ O₃	0.05 ml : 0.5 ml CDCl₃
(-)-methyl (R)-3-hydroxybutyrate

    Assign.     Shift(ppm)

      A             4.210
      B             3.708
      C             3.6
      D     *1      2.48
      E     *1      2.47
      F             1.232
     
     D AND E WERE CONFIRMED BY LAOCN PROGRAM.

     Hz     ppm     Int.

   1692.50   4.235     26
   1691.65   4.233     61
   1690.92   4.232     37
   1686.28   4.220     63
   1685.42   4.218     83
   1684.57   4.216     81
   1679.93   4.204     65
   1679.20   4.202     84
   1678.34   4.200     79
   1672.85   4.186     61
   1672.00   4.184     33
   1481.93   3.709   1000
   1002.56   2.509     22
    991.82   2.482    392
    986.57   2.469    217
    984.50   2.464    214
    502.32   1.257     23
    501.10   1.254     24
    495.61   1.241    700
    489.26   1.225    655

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

    Assign.     Shift(ppm)

      A             4.21
      B             3.710
      C             3.24
      D     *1      2.50
      E     *1      2.43
      F             1.233

     Hz     ppm     Int.

    386.00   4.310     31
    380.56   4.250     34
    379.69   4.240     42
    379.13   4.234     39
    374.19   4.179     39
    373.69   4.173     45
    372.88   4.164     40
    367.44   4.103     36
    332.38   3.712   1000
    290.50   3.244    115
    224.19   2.504    282
    218.69   2.442    125
    217.38   2.428    130
    113.50   1.268    607
    107.25   1.198    567

in CDCl3