三聚乙醛(123-63-7)質(zhì)譜(MS)
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