Benzylacetone(2550-26-7) MS
Product NameBenzylacetone
CAS2550-26-7
Molecular FormulaC10H12O
Molecular Weight148.2
InChIInChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKey AKGGYBADQZYZPD-UHFFFAOYSA-N
SmilesCC(=O)CCC1=CC=CC=C1
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MassMS-NW-4026 4-phenyl-2-butanone C10H12O (Mass of molecular ion: 148)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 3.7 27.0 5.8 28.0 1.0 38.0 1.1 39.0 7.4 41.0 2.0 43.0 100.0 44.0 2.4 50.0 4.0 51.0 11.3 52.0 2.7 53.0 1.6 55.0 3.9 62.0 1.2 63.0 4.0 65.0 9.1 71.0 1.1 74.0 1.4 75.0 1.1 76.0 1.1 77.0 16.8 78.0 11.2 79.0 12.6 89.0 2.1 91.0 60.1 92.0 6.2 102.0 1.3 103.0 9.3 104.0 10.9 105.0 80.9 106.0 9.2 115.0 3.6 129.0 2.5 130.0 1.5 131.0 1.0 133.0 13.9 134.0 1.6 147.0 3.5 148.0 72.5 149.0 8.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C10 H12 O 0.04 ml : 0.5 ml CDCl3 4-phenyl-2-butanone 
Assign. Shift(ppm)
A 7.41 to 6.99 B 2.87 C 2.75 D 2.11
Hz ppm Int.655.75 7.322 30 650.06 7.259 62 648.88 7.246 52 646.19 7.216 416 644.63 7.198 366 641.56 7.164 72 639.44 7.140 46 638.75 7.133 45 636.75 7.110 36 265.00 2.959 44 257.81 2.879 101 253.06 2.826 194 250.00 2.792 186 245.38 2.740 105 244.81 2.734 93 238.00 2.658 44 189.25 2.114 1000
in CDCl3
liquid film
4880 A,200 M,liquid
