alpha-Angelica lactone(591-12-8) IR1
Product Namealpha-Angelica lactone
CAS591-12-8
Molecular FormulaC5H6O2
Molecular Weight98.1
InChIInChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3
InChIKey QOTQFLOTGBBMEX-UHFFFAOYSA-N
SmilesO1C(C)=CCC1=O
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MassMS-NW-5756 3-penten-4-olide C5H6O2 (Mass of molecular ion: 98)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
14.0 2.2 15.0 8.3 25.0 1.5 26.0 10.0 27.0 30.7 28.0 5.0 29.0 1.9 37.0 2.4 38.0 2.3 39.0 11.0 40.0 2.1 41.0 4.7 41.5 1.3 42.0 8.5 43.0 78.5 44.0 3.5 49.0 1.1 50.0 3.4 51.0 2.3 52.0 1.7 53.0 3.6 54.0 3.6 55.0 100.0 56.0 4.7 69.0 4.1 70.0 14.2 71.0 1.0 82.0 2.5 83.0 1.6 97.0 1.5 98.0 93.2 99.0 6.4
90 MHz in CDCl3
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1H NMR 89.56 MHz C5 H6 O2 0.04 ml : 0.5 ml CDCl3 3-penten-4-olide 
Assign. Shift(ppm)
A 5.138 B 3.173 C 2.000
Hz ppm Int.464.81 5.190 43 463.31 5.174 141 462.50 5.165 102 461.81 5.157 151 460.94 5.147 276 460.25 5.140 98 459.44 5.130 299 458.63 5.121 165 457.94 5.114 109 457.13 5.105 152 455.63 5.088 48 289.31 3.231 141 286.69 3.202 485 284.31 3.175 639 281.75 3.146 548 279.19 3.118 166 182.38 2.037 510 180.88 2.020 521 179.81 2.008 977 178.25 1.991 1000 177.19 1.979 463 175.69 1.962 459
in CDCl3
liquid film
