Orcinol(504-15-4) MS
Molecular FormulaC7H8O2
Molecular Weight124.14
InChIInChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3
InChIKey OIPPWFOQEKKFEE-UHFFFAOYSA-N
SmilesC1(O)=CC(C)=CC(O)=C1
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MassMS-NW-0291 5-methylresorcinol C7H8O2 H2O (Mass of molecular ion: 124)
Source Temperature: 150 °C Sample Temperature: 0 °C Direct, 75 eV
17.0 1.4 18.0 7.3 27.0 3.3 29.0 1.2 38.0 2.1 39.0 6.4 40.0 1.3 41.0 4.4 43.0 4.5 50.0 2.1 51.0 4.6 52.0 1.9 53.0 2.6 55.0 5.2 62.0 3.1 63.0 1.3 65.0 2.0 66.0 1.8 67.0 5.6 69.0 6.0 77.0 5.0 78.0 4.3 79.0 1.1 81.0 3.4 83.0 1.2 84.0 1.1 85.0 1.8 95.0 11.1 96.0 2.2 105.0 1.8 106.0 3.0 107.0 6.4 123.0 49.5 124.0 100.0 125.0 7.7
90 MHz in D2O
90 MHz in DMSO-d6
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1H NMR 89.56 MHz C7 H8 O2 0.038 g : 0.5 ml D2O 5-methylresorcinol 
Assign. Shift(ppm)
A 6.36 B 6.28 D 2.242 THE SOLVENT SIGNAL REMOVED.
Hz ppm Int.570.75 6.373 215 570.06 6.366 209 568.81 6.352 393 568.19 6.345 333 564.25 6.301 148 563.69 6.294 155 562.38 6.280 139 561.81 6.274 142 561.19 6.267 102 559.88 6.252 51 559.25 6.245 38 201.00 2.245 1000 198.06 2.212 38
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1H NMR 89.56 MHz C7 H8 O2 0.045 g : 0.5 ml DMSO-d6 5-methylresorcinol Assign. Shift(ppm)
A 9.04 B 6.03 C 2.111 HSP-04-857 : D2O
Hz ppm Int.809.44 9.038 733 540.19 6.032 1000 539.56 6.025 993 533.56 5.958 30 533.00 5.952 26 189.38 2.115 938 188.94 2.110 920 183.06 2.044 33 181.63 2.029 24
in D2O
KBr disc
nujol mull
