1-METHYLPHENANTHRENE(832-69-9) MS
Product Name1-METHYLPHENANTHRENE
CAS832-69-9
Molecular FormulaC15H12
Molecular Weight192.26
InChIInChI=1S/C15H12/c1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15/h2-10H,1H3
InChIKey DOWJXOHBNXRUOD-UHFFFAOYSA-N
SmilesC1(C)=C2C(C3C(C=C2)=CC=CC=3)=CC=C1
-
MassMS-NW-0117 1-methylphenanthrene C15H12 (Mass of molecular ion: 192)
Source Temperature: 180 °C Sample Temperature: 0 °C Direct, 75 eV
39.0 1.4 50.0 1.0 51.0 1.4 62.0 1.2 63.0 2.8 69.5 1.0 74.0 1.8 75.0 1.7 81.5 1.3 82.0 1.0 82.5 2.6 86.0 1.3 87.0 1.8 94.5 2.4 95.0 1.4 96.0 1.8 98.0 1.1 115.0 1.4 139.0 2.5 150.0 1.9 151.0 1.7 152.0 2.3 163.0 4.5 164.0 2.7 165.0 15.8 166.0 2.3 176.0 3.2 187.0 2.7 188.0 2.1 189.0 19.1 190.0 9.7 191.0 37.8 192.0 100.0 193.0 17.0 194.0 1.3
400 MHz in CDCl3
parameter in CCl4
-
1H NMR 399.65 MHz C15 H12 1.1 mg : 0.5 ml CDCl3 1-methylphenanthrene 
Assign. Shift(ppm)
A 8.717 B 8.598 C 7.969 D 7.910 E 7.798 F 7.657 G 7.603 J 7.557 K 7.460 L 2.769 J(C,E)=9.2HZ.
Hz ppm Int.3488.53 8.729 84 3487.92 8.728 108 3487.43 8.727 105 3487.18 8.726 105 3486.69 8.725 83 3480.35 8.709 86 3479.74 8.707 114 3479.00 8.706 113 3442.38 8.614 46 3440.67 8.610 101 3432.74 8.590 109 3432.37 8.589 103 3190.19 7.983 147 3189.58 7.981 139 3180.91 7.960 192 3180.30 7.958 182 3165.53 7.921 104 3164.67 7.919 87 3163.94 7.917 95 3157.71 7.902 128 3156.13 7.898 116 3120.48 7.809 187 3111.57 7.786 149 3069.34 7.681 66 3067.75 7.677 64 3062.26 7.663 121 3060.79 7.659 145 3059.57 7.656 67 3054.08 7.642 122 3052.49 7.638 107 3045.53 7.621 145 3044.19 7.618 156 3038.57 7.604 94 3037.72 7.601 141 3036.50 7.598 132 3030.76 7.584 81 3029.42 7.581 82 3028.20 7.578 104 3021.12 7.560 150 3019.90 7.557 111 3012.70 7.539 142 2986.21 7.473 44 2985.23 7.470 108 2984.13 7.467 140 2983.28 7.465 110 2982.42 7.463 41 2979.13 7.455 33 2978.15 7.452 82 2977.05 7.450 102 2976.07 7.447 79 1110.11 2.778 53 1107.42 2.771 1000
-
1H NMR 300 MHz C15 H12 in CCl4 1-methylphenanthrene Parameter ppm Hz
D(A) 7.355 D(B) 7.45 D(C) 8.53 D(D) 7.705 D(E) 7.88 J(A,B) 7.1 J(A,C) 1.0 J(A,D) 0.0 J(A,E) 0.0 J(B,C) 8.2 J(B,D) 0.0 J(B,E) 0.0 J(C,D) 0.0 J(C,E) 0.6 J(D,E) 9.1 D(F) 8.635 D(G) 7.57 D(J) 7.505 D(K) 7.815 J(F,G) 8.8 J(F,J) 1.1 J(F,K) 0.5 J(G,J) 6.9 J(G,K) 2.1 J(J,K) 7.7 D(L) 2.735 BARTLE,K.D. & SMITH,J.A.S. SPECTROCHIM.ACTA 23A, 1689 (1967)
Hz ppm Int.2595.37 8.651 66 2594.27 8.648 72 2587.22 8.624 59 2586.67 8.622 65 2585.85 8.619 71 2563.38 8.545 71 2562.88 8.543 70 2555.28 8.518 74 2554.79 8.516 74 2369.18 7.897 91 2368.74 7.896 90 2360.10 7.867 128 2359.66 7.866 128 2349.44 7.831 56 2347.58 7.825 53 2346.98 7.823 52 2342.11 7.807 72 2339.98 7.800 69 2315.64 7.719 195 2306.62 7.689 139 2280.42 7.601 31 2278.23 7.594 33 2273.48 7.578 62 2271.29 7.571 60 2269.59 7.565 31 2265.00 7.550 65 2262.70 7.542 55 2258.60 7.529 66 2257.29 7.524 71 2251.11 7.504 66 2249.85 7.499 67 2244.16 7.481 38 2242.96 7.477 95 2235.91 7.453 112 2234.92 7.450 72 2227.87 7.426 104 2210.15 7.367 114 2209.11 7.364 117 2203.04 7.343 73 2202.00 7.340 68 820.48 2.735 1000
in CDCl3
KBr disc
nujol mull
