Alizarin(72-48-0) IR2
Molecular FormulaC14H8O4
Molecular Weight240.21
InChIInChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H
InChIKey RGCKGOZRHPZPFP-UHFFFAOYSA-N
SmilesC1(O)=C2C(C(=O)C3=C(C2=O)C=CC=C3)=CC=C1O
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MassMS-NW-0273 alizarin C14H8O4 (Mass of molecular ion: 240)
Source Temperature: 170 °C Sample Temperature: 0 °C Direct, 75 eV
50.0 2.5 51.0 3.5 62.0 1.2 63.0 2.3 64.0 1.6 69.0 1.4 74.0 1.7 75.0 2.3 76.0 2.5 77.0 4.2 78.0 1.1 79.0 1.5 87.0 1.1 92.0 4.1 101.0 1.7 102.0 2.0 105.0 2.7 106.0 1.3 120.0 2.0 126.0 2.6 127.0 4.6 128.0 6.3 135.0 1.0 137.0 1.7 138.0 6.9 139.0 1.7 155.0 2.4 156.0 1.5 183.0 4.1 184.0 6.2 211.0 3.2 212.0 10.9 213.0 1.6 239.0 10.5 240.0 100.0 241.0 15.6 242.0 1.9
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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1H NMR 399.65 MHz C14 H8 O4 0.038 g : 0.5 ml DMSO-d6 alizarin 
Assign. Shift(ppm)
A *1 8.158 B *1 8.109 C 7.86 D 7.598 E 7.194
Hz ppm Int.4653.34 11.644 25 3263.48 8.166 577 3256.33 8.148 659 3250.29 8.133 151 3244.43 8.119 614 3237.10 8.100 646 3155.78 7.897 258 3148.63 7.879 676 3143.14 7.865 1000 3137.83 7.852 616 3130.68 7.834 212 3041.11 7.610 856 3032.87 7.589 931 2879.38 7.205 742 2871.13 7.185 694
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1H NMR 89.56 MHz C14 H8 O4 0.046 g : 0.5 ml DMSO-d6 alizarin Assign. Shift(ppm)
A *1 12.57 B *1 10.8 C 8.12 D 7.88 E 7.588 F 7.195
Hz ppm Int.1125.62 12.569 822 966.94 10.797 187 739.73 8.260 47 738.88 8.251 50 735.21 8.210 282 730.42 8.156 580 726.57 8.113 793 724.10 8.086 515 722.30 8.065 660 718.97 8.028 209 717.52 8.012 174 713.24 7.964 257 708.97 7.917 1000 704.53 7.867 691 700.00 7.816 546 695.04 7.761 101 693.25 7.741 63 692.74 7.735 62 691.88 7.726 60 691.37 7.720 58 690.77 7.713 56 690.43 7.710 58 689.83 7.703 61 689.40 7.698 56 688.98 7.693 54 688.55 7.689 55 684.53 7.644 598 681.63 7.611 93 681.12 7.606 90 680.18 7.595 77 676.25 7.551 903 672.14 7.505 68 670.35 7.485 47 661.89 7.391 49 661.04 7.381 45 652.58 7.287 44 652.15 7.282 48 651.12 7.271 66 647.71 7.233 881 644.20 7.193 105 643.52 7.186 98 643.09 7.181 98 639.42 7.140 581 636.60 7.109 66 635.66 7.098 51 635.23 7.093 42
in DMSO-d6
KBr disc
nujol mull
