Product Name2-COUMARANONE
CAS553-86-6
Molecular FormulaC8H6O2
Molecular Weight134.13
InChIInChI=1S/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2
InChIKey ACZGCWSMSTYWDQ-UHFFFAOYSA-N
SmilesO1C2=CC=CC=C2CC1=O
Mass
MS-NW-9713 2(3H)-benzofuranone C8H6O2 (Mass of molecular ion: 134)
Source Temperature: 210 °C Sample Temperature: 150 °C Reservoir, 75 eV
37.0 1.2 38.0 3.6 38.5 1.2 39.0 8.2 50.0 5.2 51.0 9.3 52.0 7.8 53.0 2.5 62.0 1.1 63.0 2.5 67.0 3.8 74.0 1.3 76.0 1.2 77.0 8.7 78.0 50.5 79.0 3.6 89.0 1.8 105.0 5.1 106.0 42.4 107.0 3.5 134.0 100.0 135.0 9.1
400 MHz in CDCl3
1H NMR | 399.65 MHz |
C8 H6 O2 | 0.037 g : 0.5 ml CDCl3 |
2(3H)-benzofuranone |
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Assign. Shift(ppm) |
Hz ppm Int.
2927.49 7.326 50 2926.64 7.324 101 2926.03 7.322 94 2925.17 7.320 116 2924.32 7.318 62 2918.46 7.303 219 2918.09 7.302 229 2917.60 7.301 263 2917.11 7.300 252 2916.26 7.298 212 2915.65 7.296 212 2915.04 7.294 226 2914.18 7.292 204 2912.48 7.288 90 2910.52 7.283 164 2909.67 7.281 263 2908.20 7.277 266 2907.35 7.275 297 2858.89 7.154 205 2857.79 7.151 222 2851.32 7.135 319 2850.34 7.133 332 2843.75 7.116 142 2842.77 7.114 145 2838.13 7.102 273 2837.52 7.101 329 2837.04 7.099 299 2830.08 7.082 237 2829.47 7.080 284 1489.14 3.727 1000
in CDCl3
KBr disc
nujol mull
2-COUMARANONE(553-86-6) IR2 Atlas of Related Products
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