Acetoin(513-86-0) MS
Molecular FormulaC4H8O2
Molecular Weight88.11
InChIInChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3
InChIKey ROWKJAVDOGWPAT-UHFFFAOYSA-N
SmilesCC(=O)C(O)C
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MassMS-NW-4321 acetoin C4H8O2 (Mass of molecular ion: 88)
Source Temperature: 230 °C Sample Temperature: 180 °C Reservoir, 75 eV
14.0 2.2 15.0 11.4 18.0 2.5 19.0 6.7 26.0 1.5 27.0 11.8 28.0 1.7 29.0 6.2 31.0 1.3 39.0 1.5 41.0 1.5 42.0 4.4 43.0 100.0 44.0 4.0 45.0 97.8 46.0 2.3 54.0 1.2 55.0 2.2 57.0 2.7 71.0 6.9 72.0 20.8 73.0 2.2 87.0 2.0 88.0 7.6 114.0 4.6 115.0 2.8
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C4 H8 O2 0.05 ml : 0.5 ml CDCl3 acetoin 
Assign. Shift(ppm)
A 4.267 B 3.91 C 2.216 D 1.389
Hz ppm Int.1716.19 4.295 61 1709.11 4.277 168 1702.03 4.259 171 1694.95 4.242 63 898.07 2.248 21 895.75 2.242 28 885.74 2.217 1000 566.41 1.418 29 558.84 1.399 720 551.64 1.381 739 546.88 1.369 29
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1H NMR 89.56 MHz C4 H8 O2 0.05 ml : 0.5 ml CDCl3 acetoin Assign. Shift(ppm)
A 4.255 B 3.65 C 2.209 D 1.386
Hz ppm Int.392.00 4.377 34 385.13 4.301 104 378.06 4.222 108 370.69 4.140 40 326.81 3.650 106 198.06 2.212 1000 197.75 2.209 994 195.13 2.179 33 194.69 2.174 35 127.69 1.426 699 125.44 1.401 40 124.50 1.391 32 120.56 1.347 662 118.31 1.322 40
in CDCl3
liquid film
