Furfural(98-01-1) IR2
Molecular FormulaC5H4O2
Molecular Weight96.08
InChIInChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
InChIKey HYBBIBNJHNGZAN-UHFFFAOYSA-N
SmilesO1C=CC=C1C=O
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MassMS-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 cyclohexane
parameter in CDCl3
90 MHz in CDCl3
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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
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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
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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
in CDCl3
CCl4 solution
liquid film
