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53562-86-0

(S)-3-羟基丁酸甲酯(53562-86-0)Raman光谱

分子式:C5H10O3

分子量: 118.13

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

InChIKey: LDLDJEAVRNAEBW-BYPYZUCNSA-N

Smiles:C(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

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

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liquid film

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4880 A,200 M,liquid

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