檸康酸二甲酯(617-54-9)紅外圖譜(IR2)
InChI:InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4-
InChIKey: WQEXBUQDXKPVHR-PLNGDYQASA-N
Smiles:C(OC)(=O)/C(/C)=C\C(OC)=O
-
Mass
MS-NW-2212
dimethyl citraconate
C7H10O4 (Mass of molecular ion: 158)
Source Temperature: 270 °C
Sample Temperature: 170 °C
Reservoir, 75 eV
15.0 23.6
27.0 4.6
28.0 1.6
29.0 14.5
31.0 2.9
32.0 1.0
37.0 1.2
38.0 3.3
39.0 20.4
40.0 9.5
41.0 3.8
43.0 2.2
53.0 3.4
55.0 4.4
59.0 36.3
67.0 4.5
68.0 10.7
69.0 7.4
71.0 1.5
85.0 1.7
96.0 1.0
98.0 3.6
99.0 22.0
100.0 2.0
126.0 9.5
127.0 100.0
128.0 8.5
143.0 1.5
158.0 2.6
parameter in CCl4
90 MHz in CDCl3
-
| 1H NMR |
300 MHz |
| C7 H10 O4
|
10 % in CCl4
|
| dimethyl citraconate
|
 |
Parameter ppm Hz
D(A) 5.77
D(B) 2.03
J(A,B) -1.64
D(C) 3.72
D(D) 3.68
FRASER,R.R. & MCGREER,D.E. CAN.J.CHEM. 39, 505 (1961)
D(C) AND D(D) MAY BE REVERSED.
|
Hz ppm Int.
1733.48 5.778 50
1731.82 5.773 134
1730.21 5.767 134
1728.59 5.762 50
1115.99 3.720 1000
1104.04 3.680 1000
609.81 2.033 526
608.23 2.027 525
-
| 1H NMR |
89.56 MHz |
| C7 H10 O4
|
0.04 ml : 0.5 ml CDCl3
|
| dimethyl citraconate
|
|
Assign. Shift(ppm)
A 5.867
B *1 3.827
C *1 3.724
D 2.064
J(A,D)=-1.6HZ
|
Hz ppm Int.
528.00 5.896 23
526.38 5.878 78
524.69 5.859 80
523.06 5.841 25
342.75 3.828 1000
333.56 3.725 720
185.63 2.073 341
184.00 2.055 340