Dibenzylideneacetone(538-58-9) IR1
Product NameDibenzylideneacetone
CAS538-58-9
Molecular FormulaC17H14O
Molecular Weight234.29
InChIInChI=1S/C17H14O/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-14H
InChIKey WMKGGPCROCCUDY-UHFFFAOYSA-N
SmilesC(C1=CC=CC=C1)=CC(=O)C=CC1=CC=CC=C1
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MassMS-NW-6013 1,5-diphenyl-1,4-pentadien-3-one C17H14O (Mass of molecular ion: 234)
Source Temperature: 160 °C Sample Temperature: 120 °C Direct, 75 eV
18.0 2.5 27.0 2.3 28.0 1.8 39.0 3.5 50.0 5.7 51.0 18.1 52.0 3.2 53.0 1.2 62.0 1.5 63.0 4.5 65.0 1.3 74.0 2.5 75.0 3.9 76.0 5.4 77.0 48.7 78.0 5.5 89.0 5.1 90.0 1.0 91.0 26.6 92.0 2.2 101.0 4.1 102.0 13.0 103.0 61.6 104.0 9.5 105.0 1.5 115.0 5.8 116.0 2.6 116.5 1.6 117.0 1.6 127.0 2.7 128.0 17.2 129.0 7.3 130.0 1.0 131.0 42.7 132.0 4.8 156.0 10.3 157.0 4.1 165.0 2.9 178.0 2.9 179.0 2.5 189.0 1.9 190.0 2.4 191.0 9.0 192.0 1.9 202.0 3.1 203.0 4.2 204.0 3.3 205.0 15.3 206.0 8.4 207.0 1.7 215.0 2.8 216.0 1.2 217.0 1.3 218.0 1.0 219.0 1.0 232.0 1.1 233.0 68.6 234.0 100.0 235.0 18.1 236.0 2.1
90 MHz in CDCl3
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1H NMR 89.56 MHz C17 H14 O 0.045 g : 0.5 ml CDCl3 1,5-diphenyl-1,4-pentadien-3-one 
Assign. Shift(ppm)
A 7.71 B 7.59 C 7.49 to 7.27 D 7.080
Hz ppm Int.701.19 7.830 362 685.31 7.652 670 683.13 7.628 251 682.56 7.622 278 680.81 7.602 263 679.13 7.583 360 678.00 7.571 260 677.56 7.566 248 676.44 7.553 502 674.06 7.527 121 673.44 7.520 113 672.63 7.511 130 671.88 7.503 97 671.13 7.494 84 668.06 7.460 183 666.63 7.444 281 664.75 7.423 865 663.63 7.410 359 661.38 7.385 719 659.94 7.369 350 658.13 7.349 689 657.13 7.338 188 656.50 7.331 187 654.38 7.307 105 640.19 7.149 1000 624.25 6.971 615
in CDCl3
KBr disc
nujol mull
