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123-63-7

三聚乙醛(123-63-7)Raman光谱

产品名称:三聚乙醛

CAS:123-63-7

分子式:C6H12O3

分子量: 132.16

InChI:InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3

InChIKey: SQYNKIJPMDEDEG-UHFFFAOYSA-N

Smiles:O1C(C)OC(C)OC1C

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    Mass

    MS-NW-5538          
    2,4,6-trimethyl-1,3,5-trioxane
    C6H12O3             (Mass of molecular ion:    132)
    

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

          14.0       2.4
          15.0       9.1
          16.0       1.0
          19.0       1.3
          26.0       1.8
          27.0       3.3
          28.0       1.7
          29.0      19.6
          42.0       3.5
          43.0      53.1
          44.0      14.7
          45.0     100.0
          46.0       2.3
          87.0       8.7
          89.0      13.3
         117.0       4.5
         131.0       2.2
    

parameter in CCl4 CH3(EQ-EQ-EQ)

parameter in CCl4 CH3(EQ-EQ-AX)

parameter in CDCl3

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    1H NMR 300 MHz
    C6 H12 O3 in CCl4
    2,4,6-trimethyl-1,3,5-trioxane
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 4.92 D(B) 1.26 J(A,B) 5.1 JUNGNICKEL,J.L. & REILLY,C.A. J.MOL.SPECTROSC. 16, 135 (1965)

         Hz     ppm     Int.
    

       1483.68   4.946     83
       1478.60   4.929    248
       1473.49   4.912    251
       1468.41   4.895     85
        380.56   1.269   1000
        375.48   1.252    991
    

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    1H NMR 300 MHz
    C6 H12 O3 in CCl4
    2,4,6-trimethyl-1,3,5-trioxane
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 5.21 D(B) 1.24 J(A,B) 5.0 D(C) 5.28 D(D) 1.39 J(C,D) 5.8 JUNGNICKEL,J.L. & REILLY,C.A. J.MOL.SPECTROSC. 16, 135 (1965)

         Hz     ppm     Int.
    

       1592.71   5.309     41
       1586.94   5.290    124
       1581.13   5.270    125
       1575.32   5.251     44
       1570.51   5.235     84
       1565.54   5.218    249
       1560.54   5.202    251
       1555.57   5.185     85
        419.91   1.400    500
        414.11   1.380    495
        374.52   1.248   1000
        369.52   1.232    992
    

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    1H NMR 300 MHz
    C6 H12 O3 0.04 ml : 0.5 ml CDCl3
    2,4,6-trimethyl-1,3,5-trioxane
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 4.207 D(B) 0.552 J(A,B) 5.16

         Hz     ppm     Int.
    

       1269.87   4.233     83
       1264.73   4.216    248
       1259.56   4.199    251
       1254.43   4.181     85
        168.17   0.561   1000
        163.04   0.543    991
    

in CDCl3

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CCl4 solution

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liquid film

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4880 A,200 M,liquid

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