5-Hydroxy-1,4-naphthalenedione(481-39-0) IR1
Product Name5-Hydroxy-1,4-naphthalenedione
CAS481-39-0
Molecular FormulaC10H6O3
Molecular Weight174.15
InChIInChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H
InChIKey KQPYUDDGWXQXHS-UHFFFAOYSA-N
SmilesC1(=O)C2=C(C(O)=CC=C2)C(=O)C=C1
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MassMS-NW-2067 5-hydroxy-1,4-naphthoquinone C10H6O3 (Mass of molecular ion: 174)
Source Temperature: 170 °C Sample Temperature: 130 °C Direct, 75 eV
17.0 1.3 18.0 5.8 26.0 3.8 27.0 1.2 28.0 2.9 29.0 1.2 37.0 4.1 38.0 5.0 39.0 6.5 45.0 2.2 46.0 1.7 49.0 1.1 50.0 2.5 51.0 2.1 53.0 6.5 54.0 2.0 59.0 2.7 60.0 1.0 61.0 3.9 62.0 7.8 63.0 20.9 64.0 14.0 65.0 2.5 66.0 2.5 73.0 1.6 74.0 3.2 75.0 1.9 76.0 1.0 77.0 1.0 87.0 1.4 89.0 12.1 90.0 10.8 91.0 4.4 92.0 28.2 93.0 2.0 104.0 1.7 105.0 1.0 117.0 1.3 118.0 50.9 119.0 5.7 120.0 28.1 121.0 2.3 130.0 1.3 145.0 3.3 146.0 18.6 147.0 1.8 173.0 19.7 174.0 100.0 175.0 12.0 176.0 1.4
parameter in CDCl3
90 MHz in CDCl3
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1H NMR 300 MHz C10 H6 O3 5 mol% in CDCl3 5-hydroxy-1,4-naphthoquinone 
Parameter ppm Hz
D(A) 7.579 D(B) 7.601 D(C) 7.243 D(D) 11.834 J(A,B) 7.56 J(A,C) 1.19 J(A,D) 0.0 J(B,C) 8.44 J(B,D) 0.37 J(C,D) 0.0 D(E) 6.917 CRECELY,K.M. ET AL. J.MAGN.RESON. 1, 633 (1969)
Hz ppm Int.3550.23 11.834 430 2289.70 7.632 40 2282.14 7.607 165 2276.87 7.590 209 2274.94 7.583 307 2274.44 7.581 321 2269.35 7.564 56 2266.83 7.556 11 2183.27 7.278 11 2177.54 7.258 140 2175.06 7.250 122 2170.43 7.235 113 2167.96 7.227 117 2075.09 6.917 1000
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1H NMR 89.56 MHz C10 H6 O3 0.013 g : 0.5 ml CDCl3 5-hydroxy-1,4-naphthoquinone Assign. Shift(ppm)
A 11.89 B 7.64 C 7.60 D 7.283 E 6.950 B AND C WERE CONFIRMED BY LAOCN PROGRAM. PEAK AT 7.26PPM INCLUDES CHCL3.
Hz ppm Int.1065.12 11.893 393 686.93 7.671 131 685.05 7.650 188 681.20 7.607 437 678.55 7.577 24 677.61 7.566 46 660.35 7.374 34 656.68 7.333 152 652.66 7.288 89 646.94 7.224 87 622.50 6.951 1000
in CDCl3
KBr disc
nujol mull
