5-Hydroxymethylfurfural(67-47-0) IR1
Product Name5-Hydroxymethylfurfural
CAS67-47-0
Molecular FormulaC6H6O3
Molecular Weight126.11
InChIInChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
InChIKey NOEGNKMFWQHSLB-UHFFFAOYSA-N
SmilesO1C(CO)=CC=C1C=O
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Parameter ppm Hz
D(A) 9.531 D(B) 7.230 D(C) 6.515 D(D) 4.690 J(B,C) 3.5 J(B,D) 0.0 J(C,D) 0.0 D(E) 3.73Spectral Code: 1H NMR : parameter in CDCl3
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ppm Int. Assign.
178.00 978 1 161.44 1000 2 152.07 985 3 123.86 645 4 110.05 953 5 57.17 978 6Spectral Code: 13C NMR : in CDCl3
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Spectral Code: IR : liquid film
