1,3-Diphenyl-2,4-pentanedione(19588-08-0) MS
Product Name1,3-Diphenyl-2,4-pentanedione
CAS19588-08-0
Molecular FormulaC17H16O2
Molecular Weight252.31
InChIInChI=1S/C17H16O2/c1-13(18)17(15-10-6-3-7-11-15)16(19)12-14-8-4-2-5-9-14/h2-11,17H,12H2,1H3
InChIKey ZRPKYWOSTUYAPU-UHFFFAOYSA-N
SmilesC(C1=CC=CC=C1)C(=O)C(C1=CC=CC=C1)C(=O)C
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MassMS-NW-6951 1,3-diphenyl-2,4-pentanedione C17H16O2 (Mass of molecular ion: 252)
Source Temperature: 160 °C Sample Temperature: 110 °C Direct, 75 eV
18.0 1.1 27.0 3.6 39.0 3.8 43.0 11.0 51.0 2.9 55.0 36.1 56.0 1.2 63.0 3.0 64.0 1.0 65.0 6.3 77.0 6.2 78.0 1.2 79.0 2.4 89.0 4.2 90.0 3.4 91.0 19.2 92.0 2.9 103.0 3.8 104.0 1.0 105.0 5.2 115.0 5.1 118.0 3.2 119.0 1.2 131.0 1.2 133.0 24.5 134.0 13.3 135.0 1.3 160.0 1.1 161.0 100.0 162.0 11.4 163.0 1.3 165.0 1.3 189.0 1.0 191.0 2.6 210.0 2.7 252.0 27.7 253.0 5.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C17 H16 O2 0.041 g : 0.5 ml CDCl3 1,3-diphenyl-2,4-pentanedione 
Assign. Shift(ppm)
A 16.64 B 7.38 C 7.34 D 7.23 E 7.19 F 7.140 G 7.022 J 3.442 K 1.878
Hz ppm Int.6649.66 16.639 236 2959.96 7.407 37 2958.25 7.403 30 2957.28 7.400 50 2955.57 7.396 35 2953.61 7.391 32 2952.64 7.389 44 2950.93 7.384 172 2949.46 7.381 96 2948.49 7.378 77 2945.56 7.371 98 2943.85 7.367 252 2943.36 7.365 219 2941.89 7.362 176 2940.19 7.357 114 2938.48 7.353 53 2935.79 7.346 78 2935.06 7.345 81 2899.90 7.257 36 2897.46 7.250 51 2895.75 7.246 30 2892.09 7.237 236 2891.11 7.235 194 2889.65 7.231 94 2885.50 7.221 94 2884.03 7.217 190 2883.30 7.215 203 2881.10 7.210 149 2879.39 7.205 89 2877.20 7.200 41 2874.27 7.192 78 2858.89 7.154 161 2857.91 7.152 125 2856.93 7.149 171 2854.74 7.144 67 2852.29 7.137 75 2850.83 7.134 172 2849.37 7.130 147 2811.77 7.036 132 2810.06 7.032 155 2803.71 7.016 137 2802.98 7.014 129 2802.25 7.012 126 1375.98 3.443 446 750.73 1.879 1000
in CDCl3
KBr disc
nujol mull
