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

Mass
MS-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

| 1H NMR | 399.65 MHz |
| C9 H10 O3 | 0.031 g : 0.5 ml CDCl3 |
| methyl p-(hydroxymethyl)benzoate | |
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Assign. Shift(ppm) |
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

| 1H NMR | 89.56 MHz |
| C9 H10 O3 | 0.037 g : 0.5 ml CDCl3 |
| methyl p-(hydroxymethyl)benzoate | |
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Assign. Shift(ppm) |
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

METHYL (4-HYDROXYMETHYL)BENZOATE(6908-41-4) MS Atlas of Related Products
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