γ-戊内酯(108-29-2)红外图谱(IR1)
InChI:InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3
InChIKey: GAEKPEKOJKCEMS-UHFFFAOYSA-N
Smiles:O1C(C)CCC1=O
-
Mass
MS-NW-1491
gamma-valerolactone
C5H8O2 (Mass of molecular ion: 100)
Source Temperature: 260 °C
Sample Temperature: 170 °C
Reservoir, 75 eV
14.0 2.6
15.0 7.7
18.0 1.7
25.0 1.1
26.0 13.2
27.0 37.5
28.0 92.5
29.0 64.2
30.0 1.4
31.0 1.3
37.0 1.7
38.0 2.7
39.0 18.0
40.0 4.5
41.0 70.2
42.0 7.5
43.0 47.8
44.0 4.8
45.0 7.6
50.0 2.7
51.0 2.1
53.0 2.5
54.0 1.8
55.0 10.3
56.0 100.0
57.0 15.9
71.0 2.0
85.0 69.9
86.0 3.2
99.0 4.5
100.0 5.6
400 MHz in CDCl3
90 MHz in CDCl3
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| 1H NMR |
399.65 MHz |
| C5 H8 O2
|
0.05 ml : 0.5 ml CDCl3
|
| gamma-valerolactone
|
 |
Assign. Shift(ppm)
A 4.664
B *1 2.56
C *1 2.55
D *2 2.394
E *2 1.852
F 1.414
J(A,D)=6.3 HZ.
J(A,E)=7.9 HZ.
J(D,E)=12.7 HZ
|
Hz ppm Int.
1873.78 4.689 87
1872.07 4.685 37
1867.43 4.673 130
1865.84 4.669 100
1861.08 4.657 95
1859.50 4.653 134
1854.86 4.642 31
1853.15 4.637 89
1029.54 2.577 203
1028.69 2.574 194
1022.34 2.559 408
1020.02 2.553 224
1019.41 2.551 216
1012.94 2.535 366
972.41 2.434 61
966.06 2.418 108
965.21 2.416 63
959.72 2.402 110
958.86 2.400 95
953.37 2.386 119
952.51 2.384 99
946.90 2.370 67
946.17 2.368 98
939.70 2.352 44
758.79 1.899 58
750.98 1.880 65
749.51 1.876 92
746.22 1.868 57
741.58 1.856 92
739.99 1.852 67
738.28 1.848 64
736.82 1.844 89
732.06 1.832 53
728.88 1.824 84
727.42 1.821 53
719.36 1.800 44
567.99 1.422 1000
561.77 1.406 924
-
| 1H NMR |
89.56 MHz |
| C5 H8 O2
|
0.04 ml : 0.5 ml CDCl3
|
| gamma-valerolactone
|
|
Assign. Shift(ppm)
A 4.64
B 2.68 to 2.43
C *1 2.39
D *1 1.84
E 1.413
|
Hz ppm Int.
426.38 4.761 53
420.19 4.692 83
418.69 4.675 40
413.94 4.622 60
412.44 4.606 55
406.19 4.536 35
238.13 2.659 77
236.00 2.636 80
231.44 2.585 86
230.94 2.579 101
230.06 2.569 194
227.31 2.539 31
226.25 2.527 60
223.88 2.500 180
223.06 2.491 300
221.94 2.479 160
221.25 2.471 181
220.69 2.465 129
219.06 2.446 33
216.50 2.418 35
214.94 2.400 70
209.31 2.338 93
208.13 2.324 52
203.31 2.271 47
202.19 2.258 50
173.81 1.941 96
170.81 1.908 41
170.06 1.899 46
166.06 1.855 55
164.06 1.832 66
162.31 1.813 45
160.38 1.791 30
155.94 1.742 42
152.88 1.708 41
143.94 1.608 32
129.69 1.449 1000
123.44 1.379 947