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4767-03-7

2,2-二羟甲基丙酸(4767-03-7)红外图谱(IR2)

分子式:C5H10O4

分子量: 134.13

InChI:InChI=1S/C5H10O4/c1-5(2-6,3-7)4(8)9/h6-7H,2-3H2,1H3,(H,8,9)

InChIKey: PTBDIHRZYDMNKB-UHFFFAOYSA-N

Smiles:C(O)(=O)C(CO)(C)CO

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    Mass

    MS-NW-6994          
    2,2-bis(hydroxymethyl)propionic acid
    C5H10O4             (Mass of molecular ion:    134)
    

       Source Temperature: 180 °C
       Sample Temperature: 120 °C
       Direct, 75 eV
    

          15.0       1.3
          17.0       2.0
          18.0       8.8
          19.0       2.4
          26.0       1.6
          27.0       9.5
          28.0       2.9
          29.0      10.7
          30.0       1.3
          31.0      18.8
          38.0       1.0
          39.0      11.1
          40.0       6.7
          41.0      33.3
          42.0       9.1
          43.0       6.2
          44.0       1.9
          45.0       4.8
          47.0       1.7
          53.0       1.3
          55.0       4.0
          56.0       1.9
          57.0      12.6
          58.0      11.2
          59.0       2.6
          68.0      13.6
          69.0      13.9
          70.0       3.3
          71.0       4.8
          72.0       3.1
          83.0       2.0
          85.0      13.6
          86.0     100.0
          87.0      11.3
          88.0       2.4
          98.0       5.4
         103.0       2.3
         104.0      21.3
         105.0       1.3
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C5 H10 O4 0.040 g : 0.5 ml DMSO-d6
    2,2-bis(hydroxymethyl)propionic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A *1 3.464 B *1 3.429 C 1.007

         Hz     ppm     Int.
    

       1392.09   3.484    163
       1381.84   3.458    457
       1373.41   3.437    448
       1363.04   3.411    166
        402.59   1.008   1000
    

in DMSO-d6

in D2O

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KBr disc

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nujol mull

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4880 A,200 M,powder

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