糠醛(98-01-1)質(zhì)譜(MS)
InChI:InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
InChIKey: HYBBIBNJHNGZAN-UHFFFAOYSA-N
Smiles:O1C=CC=C1C=O
-
Mass
MS-NW-5533
2-furaldehyde
C5H4O2 (Mass of molecular ion: 96)
Source Temperature: 250 °C
Sample Temperature: 190 °C
Reservoir, 75 eV
14.0 1.2
25.0 1.0
26.0 1.7
28.0 3.9
29.0 14.3
36.0 1.4
37.0 8.5
38.0 14.3
39.0 56.2
40.0 5.9
41.0 1.4
42.0 4.7
49.0 1.3
50.0 2.3
51.0 2.5
53.0 1.6
66.0 1.0
67.0 5.8
68.0 1.5
95.0 88.6
96.0 100.0
97.0 6.0
parameter in CDCl3
90 MHz in CDCl3
parameter in cyclohexane
-
| 1H NMR |
300 MHz |
| C5 H4 O2
|
0.05 ml : 0.5 ml CDCl3
|
| 2-furaldehyde
|
 |
Parameter ppm Hz
D(A) 7.73
D(B) 6.63
D(C) 7.30
D(D) 9.66
J(A,B) 1.6
J(A,C) 0.7
J(A,D) 0.6
J(B,C) 3.6
J(B,D) 0.0
J(C,D) 0.0
|
Hz ppm Int.
2898.24 9.661 999
2897.79 9.659 1000
2319.81 7.733 519
2319.01 7.730 489
2318.24 7.727 530
2192.13 7.307 477
2191.53 7.305 477
2188.55 7.295 491
2187.92 7.293 485
1991.58 6.639 419
1990.02 6.633 426
1987.97 6.627 415
1986.41 6.621 401
-
| 1H NMR |
89.56 MHz |
| C5 H4 O2
|
0.05 ml : 0.5 ml CDCl3
|
| 2-furaldehyde
|
|
Assign. Shift(ppm)
A 9.666
B 7.734
C 7.299
D 6.632
J(C,D)=3.6HZ, J(B,D)=1.7HZ, J(B,C)=0.6HZ
|
Hz ppm Int.
865.75 9.667 1000
858.81 9.590 24
693.13 7.740 628
692.31 7.731 618
691.50 7.722 565
686.56 7.666 32
686.25 7.663 32
684.31 7.641 23
661.69 7.389 31
655.94 7.325 516
655.31 7.317 487
652.31 7.284 556
647.94 7.235 34
596.56 6.662 443
594.88 6.643 440
593.00 6.622 409
591.31 6.603 366
-
| 1H NMR |
300 MHz |
| C5 H4 O2
|
5 % in cyclohexane
|
| 2-furaldehyde
|
|
Parameter ppm Hz
D(A) 7.49
D(B) 6.42
D(C) 7.03
D(D) 9.63
J(A,B) 1.70
J(A,C) 0.80
J(A,D) 0.45
J(B,C) 3.55
J(B,D) 0.45
J(C,D) 0.0
GRONOWITZ,S. ET AL. ARK.KEMI 19, 483 (1962)
|
Hz ppm Int.
2888.99 9.630 1000
2247.73 7.492 426
2247.25 7.491 417
2246.77 7.489 418
2246.29 7.488 428
2111.20 7.037 419
2110.42 7.035 420
2107.63 7.025 443
2106.91 7.023 436
1928.51 6.428 293
1927.01 6.423 301
1924.97 6.417 294
1923.50 6.412 281