3-Phenyl-2,4-pentanedione(5910-25-8) IR1
Product Name3-Phenyl-2,4-pentanedione
CAS5910-25-8
Molecular FormulaC11H12O2
Molecular Weight176.21
InChIInChI=1S/C11H12O2/c1-8(12)11(9(2)13)10-6-4-3-5-7-10/h3-7,11H,1-2H3
InChIKey YIWTXSVNRCWBAC-UHFFFAOYSA-N
SmilesCC(=O)C(C1=CC=CC=C1)C(=O)C
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MassMS-KW-0188 3-phenyl-2,4-pentanedione C11H12O2 (Mass of molecular ion: 176)
Source Temperature: 240 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 3.6 27.0 8.1 28.0 2.3 38.0 1.2 39.0 7.3 41.0 1.2 42.0 1.2 43.0 98.8 44.0 2.3 50.0 2.9 51.0 9.2 52.0 1.9 53.0 2.3 55.0 71.7 56.0 2.4 62.0 2.9 63.0 8.5 64.0 2.3 65.0 5.7 66.0 2.1 74.0 1.3 75.0 1.6 76.0 1.2 77.0 15.5 78.0 3.4 79.0 6.1 87.0 1.0 89.0 9.3 90.0 5.9 91.0 30.3 92.0 4.2 102.0 1.3 103.0 5.9 104.0 1.5 105.0 14.2 106.0 1.3 115.0 26.9 116.0 13.5 117.0 1.9 118.0 2.5 119.0 5.8 128.0 1.4 129.0 2.5 131.0 2.4 133.0 41.1 134.0 66.1 135.0 6.5 158.0 2.3 161.0 79.9 162.0 8.8 175.0 3.0 176.0 100.0 177.0 13.2 178.0 1.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C11 H12 O2 0.038 g : 0.5 ml CDCl3 3-phenyl-2,4-pentanedione 
Assign. Shift(ppm)
A 16.7 B 7.383 C 7.335 D 7.177 E 1.886
Hz ppm Int.6669.92 16.690 190 2961.67 7.411 31 2959.96 7.407 57 2955.08 7.395 33 2952.88 7.389 118 2951.66 7.386 83 2947.27 7.375 52 2945.80 7.371 117 2945.07 7.370 84 2937.99 7.352 37 2936.52 7.348 78 2935.06 7.345 47 2929.20 7.330 73 2873.05 7.189 115 2871.58 7.186 164 2869.38 7.180 40 2866.46 7.173 60 2864.75 7.169 107 2863.53 7.166 93 753.91 1.887 1000
in CDCl3
KBr disk
Nujol
