123-63-7

三聚乙醛(123-63-7)核磁图(¹³CNMR)

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

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

¹H NMR	300 MHz
C₆ H₁₂ O₃	in CCl₄
2,4,6-trimethyl-1,3,5-trioxane

    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

¹H NMR	300 MHz
C₆ H₁₂ O₃	in CCl₄
2,4,6-trimethyl-1,3,5-trioxane

    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

¹H NMR	300 MHz
C₆ H₁₂ O₃	0.04 ml : 0.5 ml CDCl₃
2,4,6-trimethyl-1,3,5-trioxane

    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