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77-99-6

三羟甲基丙烷(77-99-6)Raman光谱

产品名称:三羟甲基丙烷

CAS:77-99-6

分子式:C6H14O3

分子量: 134.17

InChI:InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3

InChIKey: ZJCCRDAZUWHFQH-UHFFFAOYSA-N

Smiles:C(O)C(CC)(CO)CO

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    Mass

    MS-NW-0219          
    2-ethyl-2-hydroxymethyl-1,3-propanediol
    C6H14O3             (Mass of molecular ion:    134)
    

       Source Temperature: 180 °C
       Sample Temperature:   0 °C
       Direct, 75 eV
    

          15.0       2.1
          19.0       6.3
          26.0       1.0
          27.0      17.2
          28.0       3.4
          29.0      42.5
          30.0       1.1
          31.0      33.5
          39.0      15.5
          40.0       3.2
          41.0      43.0
          42.0       5.7
          43.0      23.7
          44.0      14.6
          45.0       6.4
          47.0       2.4
          51.0       1.0
          53.0       7.1
          54.0       2.1
          55.0      33.8
          56.0       5.0
          57.0     100.0
          58.0       8.7
          59.0       1.4
          61.0       2.3
          65.0       1.3
          67.0       9.4
          68.0      14.5
          69.0       8.5
          70.0      11.2
          71.0      22.2
          72.0       1.7
          73.0       2.3
          81.0       1.1
          83.0       5.5
          84.0       1.2
          85.0       7.4
          86.0      51.2
          87.0       3.3
          98.0       1.4
          99.0       1.2
         117.0       1.3
         135.0       2.7
    

90 MHz in D2O

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    1H NMR 89.56 MHz
    C6 H14 O3 0.044 g : 0.5 ml D2O
    2-ethyl-2-hydroxymethyl-1,3-propanediol
    ChemicalStructure
        Assign.     Shift(ppm)
    B 3.507 C 1.31 D 0.86 THE SOLVENT SIGNAL REMOVED.

         Hz     ppm     Int.
    

        314.19   3.509   1000
        122.75   1.371     56
        117.25   1.310     29
        114.88   1.283     87
        108.81   1.215     38
        107.38   1.199     37
         83.44   0.932    102
         76.63   0.856    176
         68.69   0.767     47
    

in D2O

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KBr disc

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liquid film

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nujol mull

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4880 A,200 M,powder

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