氯乙醛缩二乙醇(621-62-5)质谱(MS)
分子式:C6H13ClO2
分子量: 152.62
InChI:InChI=1S/C6H13ClO2/c1-3-8-6(5-7)9-4-2/h6H,3-5H2,1-2H3
InChIKey: OVXJWSYBABKZMD-UHFFFAOYSA-N
Smiles:C(OCC)(OCC)CCl
-
Mass
MS-NW-1033
chloroacetaldehyde diethyl acetal
C6H13ClO2 (Mass of molecular ion: 152)
Source Temperature: 240 °C
Sample Temperature: 130 °C
Reservoir, 75 eV
14.0 1.5
15.0 8.1
18.0 2.4
19.0 4.3
26.0 3.2
27.0 22.3
28.0 5.5
29.0 52.4
30.0 1.3
31.0 18.7
32.0 1.2
41.0 1.0
42.0 4.4
43.0 20.9
44.0 6.4
45.0 16.4
46.0 2.2
47.0 94.6
48.0 1.1
49.0 4.9
50.0 3.3
51.0 1.7
52.0 1.0
61.0 1.8
71.0 1.3
72.0 1.4
75.0 52.7
76.0 1.7
77.0 1.8
78.0 10.4
79.0 100.0
80.0 5.3
81.0 32.0
95.0 2.1
103.0 73.7
104.0 4.2
106.0 3.1
107.0 50.0
108.0 3.2
109.0 15.8
400 MHz in CDCl3
parameter neat
-
1H NMR |
399.65 MHz |
C6 H13 Cl O2
|
0.05 ml : 0.5 ml CDCl3
|
chloroacetaldehyde diethyl acetal
|
|
Assign. Shift(ppm)
A 4.629
B *1 3.710
C *1 3.592
D 3.508
E 1.237
|
Hz ppm Int.
1855.47 4.643 107
1849.98 4.630 211
1844.60 4.616 113
1499.15 3.752 49
1492.07 3.734 147
1489.75 3.728 75
1484.99 3.716 155
1482.67 3.710 210
1477.91 3.699 61
1475.59 3.693 210
1468.63 3.675 73
1450.32 3.629 69
1443.24 3.612 202
1440.92 3.606 53
1436.16 3.594 206
1433.96 3.589 147
1429.20 3.577 80
1426.88 3.571 148
1419.80 3.553 52
1404.79 3.516 463
1399.29 3.502 471
501.46 1.255 608
498.90 1.249 31
494.38 1.238 1000
487.30 1.220 619
-
1H NMR |
300 MHz |
C6 H13 Cl O2
|
neat
|
chloroacetaldehyde diethyl acetal
|
|
Parameter ppm Hz
D(A) 1.170
D(B) *1 3.640
D(C) *1 3.527
J(A,B) 7.04
J(A,C) 7.04
J(B,C) -9.39
D(D) 4.564
D(E) 3.437
J(D,E) 5.48
RATTET,L.S. & GOLDSTEIN,J.H. ORG.MAGN.RESON. 1, 229 (1969)
|
Hz ppm Int.
1374.74 4.582 81
1369.25 4.564 165
1363.79 4.546 87
1107.95 3.693 30
1100.92 3.670 91
1098.61 3.662 55
1093.86 3.646 96
1091.51 3.638 158
1086.79 3.623 37
1084.48 3.615 159
1077.42 3.591 55
1072.80 3.576 53
1065.73 3.552 156
1063.39 3.545 35
1058.70 3.529 161
1056.36 3.521 94
1051.67 3.506 58
1049.30 3.498 93
1042.27 3.474 33
1033.82 3.446 337
1028.36 3.428 326
358.02 1.193 501
350.99 1.170 1000
343.96 1.147 485