1,4-Dibenzoylbutane(3375-38-0) IR1
Product Name1,4-Dibenzoylbutane
CAS3375-38-0
Molecular FormulaC18H18O2
Molecular Weight266.33
InChIInChI=1S/C18H18O2/c19-17(15-9-3-1-4-10-15)13-7-8-14-18(20)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2
InChIKey VRBLNWVVFVBNRK-UHFFFAOYSA-N
SmilesC(C1=CC=CC=C1)(=O)CCCCC(C1=CC=CC=C1)=O
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MassMS-NW-6491 1,4-dibenzoylbutane C18H18O2 (Mass of molecular ion: 266)
Source Temperature: 140 °C Sample Temperature: 110 °C Direct, 75 eV
18.0 3.0 27.0 1.2 39.0 1.4 41.0 1.0 50.0 1.7 51.0 7.7 55.0 1.6 76.0 1.3 77.0 40.1 78.0 4.9 91.0 2.1 105.0 100.0 106.0 8.3 119.0 2.2 120.0 35.1 121.0 4.1 128.0 1.2 131.0 1.0 133.0 3.2 134.0 3.5 143.0 1.1 144.0 1.2 145.0 5.6 146.0 59.9 147.0 13.7 148.0 1.2 161.0 1.8 238.0 3.1 247.0 1.5 248.0 2.4 266.0 2.9
90 MHz in CDCl3
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1H NMR 89.56 MHz C18 H18 O2 0.041 g : 0.5 ml CDCl3 1,4-dibenzoylbutane 
Assign. Shift(ppm)
A 7.94 B 7.54 C 7.45 D 3.01 E 1.83 CALCULATED BY LAOCN PROGRUM.
Hz ppm Int.720.00 8.040 63 717.13 8.008 563 715.44 7.989 610 713.69 7.969 317 712.75 7.959 245 711.75 7.948 233 709.81 7.926 488 707.44 7.900 853 706.00 7.883 184 704.13 7.863 45 703.38 7.854 48 703.25 7.853 48 684.56 7.644 69 682.81 7.625 73 678.06 7.572 185 676.56 7.555 237 674.81 7.535 163 673.44 7.520 508 672.25 7.507 1000 671.38 7.497 979 670.06 7.482 523 668.94 7.470 578 666.50 7.442 317 665.56 7.432 360 664.81 7.424 520 664.38 7.419 559 662.50 7.398 100 661.69 7.389 98 661.06 7.382 118 659.44 7.364 186 657.75 7.345 85 655.94 7.325 117 281.25 3.141 48 277.88 3.103 163 276.81 3.091 171 275.75 3.079 165 273.88 3.059 212 271.06 3.027 479 268.81 3.002 291 266.81 2.980 191 265.44 2.964 215 264.13 2.950 263 262.00 2.926 53 261.25 2.918 65 260.88 2.913 67 174.38 1.948 49 171.38 1.914 234 170.13 1.900 162 167.44 1.870 279 164.50 1.837 656 160.56 1.793 321 158.94 1.775 155 157.50 1.759 200 154.75 1.728 45 154.63 1.727 45 154.06 1.721 45
in CDCl3
KBr disc
nujol mull
