Isovanillin(621-59-0) 1H NMR
Product NameIsovanillin
CAS621-59-0
Molecular FormulaC8H8O3
Molecular Weight152.15
InChIInChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3
InChIKey JVTZFYYHCGSXJV-UHFFFAOYSA-N
SmilesC(=O)C1=CC=C(OC)C(O)=C1
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MassMS-NW-4902 3-hydroxy-4-methoxybenzaldehyde C8H8O3 (Mass of molecular ion: 152)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 2.9 18.0 1.3 26.0 1.7 27.0 8.3 28.0 4.2 29.0 5.2 31.0 1.8 37.0 1.7 38.0 3.1 39.0 7.5 41.0 3.6 49.0 1.1 50.0 5.6 51.0 11.2 52.0 11.5 53.0 9.1 54.0 1.0 55.0 4.4 61.0 1.5 62.0 2.8 63.0 5.4 64.0 1.3 65.0 8.5 66.0 1.0 67.0 3.4 77.0 5.1 79.0 5.3 80.0 4.8 81.0 26.7 82.0 1.6 91.0 1.2 93.0 2.5 95.0 2.5 108.0 8.0 109.0 19.0 110.0 1.4 119.0 1.4 123.0 14.7 124.0 2.1 136.0 2.0 137.0 5.8 151.0 93.8 152.0 100.0 153.0 9.1 154.0 1.0
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H8 O3 0.047 g : 0.5 ml CDCl3 3-hydroxy-4-methoxybenzaldehyde 
Assign. Shift(ppm)
A 9.827 B 7.440 C 7.417 D 6.968 E 6.12 F 3.968 J(B,C)=1.9HZ. J(C,D)=8.8HZ.
Hz ppm Int.880.22 9.829 255 670.61 7.488 35 668.63 7.466 145 667.24 7.451 215 665.48 7.431 194 661.82 7.390 165 659.84 7.368 87 627.83 7.011 132 619.12 6.913 90 547.85 6.118 75 355.44 3.969 1000
in CDCl3
KBr disc
nujol mull
