chempirical

3,4-Dihydroxy-5-methoxybenzaldehyde

C8H8O4CAS 3934-87-0168.15 g/mol

Open in Covalent MOL file
OOOHHO
AldehydeEtherPhenol

Properties

Molecular formula
C8H8O4
Molar mass
168.15 g/mol
Exact mass
168.0423 Da
Melting point
129–131 °C
logP
0.92Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2

Identifiers

CAS number
3934-87-0
SMILES
COc1cc(C=O)cc(O)c1O
InChIKey
RRKMWVISRMWBAL-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O4/c1-12-7-3-5(4-9)2-6(10)8(7)11/h2-4,10-11H,1H3

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Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Benzaldehyde, 3,4-dihydroxy-5-methoxy-
  • Protocatechualdehyde, 5-methoxy-
  • 5-Hydroxyvanillin
  • 4,5-Dihydroxy-3-methoxybenzaldehyde
  • NSC 16679
  • 3-Methoxy-4,5-dihydroxybenzaldehyde

Work with 3,4-Dihydroxy-5-methoxybenzaldehyde

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Chloro-4-hydroxy-5-methoxybenzaldehyde19463-48-067 % similar 5-Bromovanillin2973-76-467 % similar 4-Hydroxy-3-iodo-5-methoxybenzaldehyde5438-36-867 % similar 3-Fluoro-4-hydroxy-5-methoxybenzaldehyde79418-78-367 % similar 3,4,5-Trihydroxybenzaldehyde13677-79-763 % similar Vanillin121-33-563 % similar Isovanillin621-59-063 % similar 5-Nitrovanillin6635-20-763 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3,4-Dihydroxyphenylacetic acid102-32-9 5-(Acetoxymethyl)-2-furaldehyde10551-58-3 4-Hydroxymandelic acid1198-84-1 Vanillic acid121-34-6 (4-Hydroxyphenoxy)acetic acid1878-84-8 Methyl 3,4-dihydroxybenzoate2150-43-8 3,5-Dihydroxybenzoic acid methyl ester2150-44-9 Methyl 2,6-dihydroxybenzoate2150-45-0

Elsewhere

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