METHYL (4-HYDROXYMETHYL)BENZOATE(6908-41-4) 13C NMR
Product NameMETHYL (4-HYDROXYMETHYL)BENZOATE
CAS6908-41-4
Molecular FormulaC9H10O3
Molecular Weight166.17
InChIInChI=1S/C9H10O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1H3
InChIKey VBWFYEFYHJRJER-UHFFFAOYSA-N
SmilesC(OC)(=O)C1=CC=C(CO)C=C1
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MassMS-NW-7704 methyl p-(hydroxymethyl)benzoate C9H10O3 (Mass of molecular ion: 166)
Source Temperature: 270 °C Sample Temperature: 170 °C Reservoir, 75 eV
15.0 6.7 27.0 3.5 28.0 4.1 29.0 4.3 31.0 4.3 38.0 2.2 39.0 7.0 50.0 10.2 51.0 16.5 52.0 5.0 53.0 5.3 55.0 1.1 59.0 11.5 61.0 4.9 62.0 2.4 63.0 6.5 64.0 1.6 65.0 1.9 67.0 2.0 74.0 3.4 75.0 4.2 76.0 5.7 77.0 45.0 78.0 10.2 79.0 35.4 80.0 2.7 89.0 36.2 90.0 5.9 91.0 6.2 92.0 1.0 93.0 4.4 103.0 1.8 104.0 2.4 105.0 23.9 106.0 7.5 107.0 100.0 108.0 7.9 118.0 1.8 119.0 2.3 120.0 1.2 121.0 2.8 133.0 11.3 134.0 3.7 135.0 92.5 136.0 9.2 137.0 42.2 138.0 4.1 149.0 1.5 151.0 4.5 163.0 1.7 164.0 2.4 165.0 4.0 166.0 34.7 167.0 3.8
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C9 H10 O3 0.031 g : 0.5 ml CDCl3 methyl p-(hydroxymethyl)benzoate 
Assign. Shift(ppm)
A 7.991 B 7.403 C 4.733 D 3.899 E 2.51
Hz ppm Int.3198.00 8.003 241 3189.82 7.982 260 2962.65 7.414 227 2954.47 7.393 215 1891.97 4.735 366 1558.59 3.900 1000 1548.95 3.876 21 1548.71 3.876 21 1004.88 2.515 79
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1H NMR 89.56 MHz C9 H10 O3 0.037 g : 0.5 ml CDCl3 methyl p-(hydroxymethyl)benzoate Assign. Shift(ppm)
A 7.992 B 7.41 C 4.741 D 3.900 E 2.4
Hz ppm Int.720.50 8.045 144 718.69 8.025 56 713.88 7.971 77 712.25 7.953 186 667.19 7.450 162 660.50 7.375 65 659.13 7.360 118 658.63 7.355 112 656.94 7.336 34 424.56 4.741 301 349.38 3.902 1000 346.31 3.867 31 210.06 2.346 35
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
