4-HYDROXYMETHYL-7-METHOXYCOUMARIN(72433-26-2) IR2
Product Name4-HYDROXYMETHYL-7-METHOXYCOUMARIN
CAS72433-26-2
Molecular FormulaC11H10O4
Molecular Weight206.19
InChIInChI=1S/C11H10O4/c1-14-8-2-3-9-7(6-12)4-11(13)15-10(9)5-8/h2-5,12H,6H2,1H3
InChIKey VWIUIZNOOWXYFW-UHFFFAOYSA-N
SmilesC1(=O)OC2=CC(OC)=CC=C2C(CO)=C1
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MassMS-IW-3865 4-hydroxymethyl-7-methoxycoumarin C11H10O4 (Mass of molecular ion: 206)
Source Temperature: 170 °C Sample Temperature: 160 °C Direct, 75 eV
15.0 1.0 18.0 1.9 27.0 1.3 28.0 1.6 29.0 1.4 31.0 1.7 38.0 1.6 39.0 5.0 41.0 1.2 43.0 1.1 50.0 4.7 51.0 7.4 52.0 1.8 53.0 2.7 55.0 1.9 59.0 1.0 61.0 1.2 62.0 5.0 63.0 8.3 64.0 1.7 65.0 6.1 66.0 1.4 69.0 6.0 74.0 2.2 75.0 3.1 76.0 5.4 77.0 12.2 78.0 4.0 79.0 3.8 86.0 1.1 87.0 1.8 88.0 2.6 89.0 8.8 90.0 3.0 91.0 6.3 92.0 1.2 94.0 1.1 101.0 1.3 102.0 1.0 103.0 1.2 104.0 1.5 105.0 2.2 106.0 1.5 107.0 2.3 116.0 2.0 117.0 2.1 118.0 2.4 119.0 5.2 120.0 1.5 121.0 23.5 122.0 2.6 124.0 2.3 131.0 1.5 132.0 1.2 133.0 3.6 134.0 1.6 135.0 2.0 145.0 1.1 146.0 1.4 147.0 1.8 148.0 3.1 149.0 66.4 150.0 8.5 151.0 1.8 161.0 22.6 162.0 3.9 163.0 11.9 164.0 1.2 175.0 1.5 176.0 1.1 177.0 12.7 178.0 54.8 179.0 6.1 188.0 1.4 190.0 1.2 204.0 1.3 206.0 100.0 207.0 12.3 208.0 1.5
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C11 H10 O4 0.031 g : 0.5 ml DMSO-d6 4-hydroxymethyl-7-methoxycoumarin 
Assign. Shift(ppm)
A 7.600 B 6.986 C 6.925 D 6.311 E 5.64 F 4.737 G 3.860 J(A,C)=8.8HZ J(B,C)=2.6HZ J(D,F)=1.6HZ J(E,F)=5.5HZ
Hz ppm Int.3042.24 7.613 152 3033.45 7.591 165 2793.58 6.991 165 2791.02 6.984 202 2773.07 6.939 114 2770.51 6.933 91 2764.28 6.917 106 2761.72 6.911 92 2524.05 6.316 90 2522.46 6.312 192 2521.00 6.309 96 2258.79 5.652 61 2253.30 5.639 151 2247.68 5.625 66 1896.85 4.747 138 1895.26 4.743 142 1891.36 4.733 151 1889.77 4.729 148 1542.85 3.861 1000
in DMSO-d6
KBr disc
nujol mull
