Piperonyl acetone(55418-52-5) IR1
Product NamePiperonyl acetone
CAS55418-52-5
Molecular FormulaC11H12O3
Molecular Weight192.21
InChIInChI=1S/C11H12O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h4-6H,2-3,7H2,1H3
InChIKey TZJLGGWGVLADDN-UHFFFAOYSA-N
SmilesCC(=O)CCC1=CC=C2OCOC2=C1
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MassMS-IW-1754 4-(3,4-methylenedioxyphenyl)-2-butanone C11H12O3 (Mass of molecular ion: 192)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
39.0 3.4 43.0 14.3 50.0 1.5 51.0 6.3 53.0 1.3 62.0 1.4 63.0 4.1 64.0 1.2 65.0 6.1 74.0 1.1 77.0 10.7 78.0 1.3 79.0 2.8 89.0 3.4 91.0 12.5 92.0 1.3 105.0 5.3 119.0 21.7 120.0 2.7 121.0 2.0 122.0 5.7 135.0 100.0 136.0 9.0 147.0 4.8 148.0 2.3 149.0 23.6 150.0 2.4 177.0 3.1 191.0 1.3 192.0 60.8 193.0 7.5
400 MHz in CDCl3
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1H NMR 399.65 MHz C11 H12 O3 0.052 g : 0.5 ml CDCl3 4-(3,4-methylenedioxyphenyl)-2-butanone 
Assign. Shift(ppm)
A 6.709 B 6.666 C 6.622 D 5.902 E 2.800 F 2.710 G 2.127
Hz ppm Int.2686.16 6.722 164 2678.34 6.702 245 2665.04 6.669 179 2663.33 6.665 211 2650.51 6.633 126 2648.80 6.628 113 2642.58 6.613 81 2640.87 6.608 76 2359.01 5.903 970 1128.66 2.825 62 1127.32 2.821 71 1120.24 2.804 173 1115.84 2.793 36 1113.65 2.787 175 1111.57 2.782 92 1090.58 2.729 97 1088.50 2.724 187 1086.30 2.719 35 1085.82 2.717 36 1081.79 2.707 183 1074.95 2.690 68 1073.36 2.686 65 850.22 2.128 1000
in CDCl3
KBr disc
nujol mull
