2-Acetylbutyrolactone(517-23-7) MS
Product Name2-Acetylbutyrolactone
CAS517-23-7
Molecular FormulaC6H8O3
Molecular Weight128.13
InChIInChI=1S/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3
InChIKey OMQHDIHZSDEIFH-UHFFFAOYSA-N
SmilesO1CCC(C(C)=O)C1=O
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MassMS-NW-8455 alpha-acetyl-gamma-butyrolactone C6H8O3 (Mass of molecular ion: 128)
Source Temperature: 260 °C Sample Temperature: 140 °C Reservoir, 75 eV
14.0 1.2 15.0 9.4 26.0 3.0 27.0 11.8 28.0 3.2 29.0 5.8 38.0 1.4 39.0 8.9 40.0 2.1 41.0 21.9 42.0 12.1 43.0 100.0 44.0 3.6 45.0 1.6 53.0 1.5 55.0 16.3 56.0 1.0 57.0 1.8 58.0 6.9 68.0 5.9 69.0 9.1 70.0 2.6 71.0 3.6 82.0 1.1 85.0 10.8 86.0 45.9 87.0 2.2 95.0 1.3 100.0 1.1 110.0 1.0 113.0 3.2 128.0 2.6
400 MHz in CDCl3
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1H NMR 399.65 MHz C6 H8 O3 0.05 ml : 0.5 ml CDCl3 alpha-acetyl-gamma-butyrolactone 
Assign. Shift(ppm)
A *1 4.36 B *1 4.34 C 3.781 D *2 2.732 E 2.430 F *2 2.348 ASSIGNED BY H-H COSY
Hz ppm Int.1758.79 4.401 68 1752.93 4.387 62 1751.59 4.383 52 1749.88 4.379 134 1744.14 4.365 140 1741.58 4.358 144 1740.36 4.355 142 1735.84 4.344 131 1733.40 4.338 158 1732.42 4.335 152 1731.45 4.333 69 1725.59 4.318 139 1724.49 4.316 68 1723.51 4.313 66 1716.67 4.296 55 1519.41 3.802 124 1512.21 3.784 135 1510.13 3.779 131 1502.93 3.761 129 1109.99 2.778 46 1103.03 2.760 82 1101.68 2.757 51 1096.92 2.745 62 1095.95 2.743 58 1094.73 2.740 77 1089.97 2.728 95 1088.62 2.724 62 1087.65 2.722 50 1082.76 2.710 63 1081.67 2.707 86 1074.46 2.689 48 971.44 2.431 1000 955.57 2.392 52 949.83 2.377 56 947.75 2.372 61 946.29 2.368 55 942.38 2.359 65 942.02 2.358 64 940.55 2.354 56 938.48 2.349 59 936.65 2.344 49 934.57 2.339 51 933.11 2.335 61 932.74 2.334 62 928.83 2.325 46 927.37 2.321 46 925.29 2.316 45 919.56 2.301 41
in CDCl3
CCl4 solution
liquid film
