Chrysene(218-01-9) IR2
Molecular FormulaC18H12
Molecular Weight228.29
InChIInChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H
InChIKey WDECIBYCCFPHNR-UHFFFAOYSA-N
SmilesC1=C2C(C3C(C=C2)=C2C(C=CC=C2)=CC=3)=CC=C1
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MassMS-NW-0128 chrysene C18H12 (Mass of molecular ion: 228)
Source Temperature: 0 °C Sample Temperature: 0 °C Direct, 75 eV
87.0 1.1 88.0 1.4 100.0 3.3 101.0 5.0 112.0 3.0 113.0 8.5 114.0 9.4 115.0 1.8 189.0 1.0 200.0 2.6 201.0 1.5 202.0 2.9 217.0 2.5 224.0 4.7 225.0 3.7 226.0 22.6 227.0 9.1 228.0 100.0 229.0 19.9 230.0 1.9 234.0 5.2 235.0 1.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C18 H12 saturated in CDCl3 chrysene 
Assign. Shift(ppm)
A 8.794 B 8.734 C 8.02 D 8.01 E 7.715 F 7.645 J(B,C)=9.0HZ.
Hz ppm Int.3519.41 8.807 502 3519.04 8.806 508 3516.11 8.798 84 3515.63 8.797 76 3514.77 8.795 77 3514.16 8.794 69 3513.79 8.793 76 3513.43 8.792 86 3510.99 8.786 533 3510.62 8.785 537 3507.32 8.776 77 3506.84 8.775 70 3495.12 8.746 813 3491.09 8.736 67 3490.23 8.734 68 3489.01 8.731 79 3488.65 8.730 66 3486.08 8.723 877 3482.79 8.715 76 3214.60 8.044 66 3209.84 8.032 823 3206.91 8.025 118 3206.05 8.023 114 3203.37 8.016 567 3201.29 8.011 1000 3197.75 8.002 145 3195.43 7.996 604 3194.09 7.993 575 3191.41 7.986 80 3190.43 7.984 74 3092.53 7.739 305 3091.06 7.735 348 3089.48 7.731 73 3088.62 7.729 66 3087.89 7.727 73 3085.57 7.721 521 3084.23 7.718 717 3082.64 7.714 353 3080.69 7.709 78 3080.32 7.708 78 3079.96 7.707 75 3078.98 7.705 79 3077.27 7.700 525 3075.81 7.697 477 3062.50 7.663 587 3061.28 7.660 616 3059.45 7.656 72 3058.96 7.655 78 3058.47 7.653 72 3057.74 7.652 79 3057.37 7.651 77 3055.54 7.646 451 3054.44 7.643 788 3053.34 7.641 574 3051.27 7.635 69 3047.61 7.626 372 3046.39 7.623 339
in CDCl3
KBr disc
nujol mull
4880 A,100M,powder
