Methylparaben(99-76-3) 13C NMR
Product NameMethylparaben
CAS99-76-3
Molecular FormulaC8H8O3
Molecular Weight152.15
InChIInChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
InChIKey LXCFILQKKLGQFO-UHFFFAOYSA-N
SmilesC(OC)(=O)C1=CC=C(O)C=C1
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MassMS-NW-1511 methyl p-hydroxybenzoate C8H8O3 (Mass of molecular ion: 152)
Source Temperature: 260 °C Sample Temperature: 170 °C Reservoir, 75 eV
15.0 3.3 18.0 1.6 28.0 2.0 29.0 1.9 37.0 1.1 38.0 3.7 39.0 16.5 50.0 1.9 51.0 1.3 53.0 3.2 61.0 1.0 62.0 2.6 63.0 6.2 64.0 3.7 65.0 23.4 66.0 1.8 74.0 1.0 92.0 2.8 93.0 24.9 94.0 1.9 95.0 1.0 121.0 100.0 122.0 7.9 123.0 1.6 151.0 1.6 152.0 35.1 153.0 3.2
90 MHz in DMSO-d6
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1H NMR 89.56 MHz C8 H8 O3 0.042 g : 0.5 ml DMSO-d6 methyl p-hydroxybenzoate 
Assign. Shift(ppm)
A 10.3 B 7.837 C 6.880 D 3.803
Hz ppm Int.925.19 10.331 260 709.06 7.918 39 706.56 7.890 248 704.56 7.867 76 699.69 7.813 113 698.06 7.795 289 697.75 7.791 289 695.44 7.766 38 695.06 7.761 37 622.38 6.950 53 620.00 6.923 300 617.94 6.900 81 615.75 6.876 24 613.00 6.845 98 611.44 6.828 234 608.44 6.794 28 340.63 3.804 1000
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
