4-Methoxybenzoic acid(100-09-4) 13C NMR
Product Name4-Methoxybenzoic acid
CAS100-09-4
Molecular FormulaC8H8O3
Molecular Weight152.15
InChIInChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey ZEYHEAKUIGZSGI-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C(OC)C=C1
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MassMS-IW-8017 anisic acid C8H8O3 (Mass of molecular ion: 152)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
18.0 1.0 27.0 1.5 28.0 1.4 31.0 1.0 38.0 2.4 39.0 3.4 45.0 1.0 50.0 3.8 51.0 2.8 53.0 3.3 62.0 2.2 63.0 6.5 64.0 6.3 65.0 4.3 74.0 2.1 75.0 1.7 76.0 2.0 77.0 18.3 78.0 2.4 79.0 2.1 81.0 5.1 92.0 9.4 93.0 1.1 105.0 2.2 107.0 15.7 108.0 1.5 109.0 3.3 135.0 100.0 136.0 9.0 137.0 1.1 152.0 94.9 153.0 8.6
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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1H NMR 399.65 MHz C8 H8 O3 0.038 g : 0.5 ml DMSO-d6 anisic acid Assign. Shift(ppm)
A 12.7 B 7.932 C 7.035 D 3.841
Hz ppm Int.5065.47 12.675 37 3177.57 7.951 38 3174.82 7.945 256 3172.81 7.939 87 3170.43 7.934 22 3168.05 7.928 90 3166.03 7.923 262 3163.29 7.916 32 2818.93 7.054 40 2816.18 7.047 265 2814.17 7.042 89 2809.22 7.030 85 2807.21 7.025 245 2804.46 7.018 30 1535.30 3.842 1000
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1H NMR 89.56 MHz C8 H8 O3 0.041 g : 0.5 ml DMSO-d6 anisic acid 
Assign. Shift(ppm)
A 13. B 7.914 C 7.027 D 3.836
Hz ppm Int.714.01 7.973 241 711.88 7.949 74 707.09 7.896 72 704.96 7.872 304 702.22 7.841 37 636.34 7.106 23 633.52 7.074 238 631.38 7.050 67 626.60 6.997 54 624.55 6.974 189 343.59 3.837 1000
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
