chempirical

3,4,5-Trimethoxybenzaldehyde

C10H12O4CAS 86-81-7196.20 g/mol

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AldehydeEther

Properties

Molecular formula
C10H12O4
Molar mass
196.20 g/mol
Exact mass
196.0736 Da
Melting point
74–75 °C
Boiling point
143–146 °C (at 0.4 Torr)
logP
1.52Crippen estimate
Polar surface area
44.8 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4

Identifiers

CAS number
86-81-7
SMILES
COc1cc(C=O)cc(OC)c1OC
InChIKey
OPHQOIGEOHXOGX-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H3

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Names and synonyms

2 names
  • Benzaldehyde, 3,4,5-trimethoxy-
  • NSC 16692

Reactions

Work with 3,4,5-Trimethoxybenzaldehyde

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-Iodo-4,5-dimethoxybenzaldehyde32024-15-073 % similar 3-Bromo-4,5-dimethoxybenzaldehyde6948-30-773 % similar Myristicinaldehyde5780-07-468 % similar 4-Bromo-3,5-dimethoxybenzaldehyde31558-40-466 % similar 4-Acetoxy-3,5-dimethoxybenzaldehyde53669-33-364 % similar 3,4-Dihydroxy-5-methoxybenzaldehyde3934-87-058 % similar 3,5-Dimethoxybenzaldehyde7311-34-457 % similar 3-Methoxy-4-methylbenzaldehyde24973-22-656 % similar

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

Same formula

3-(4-Hydroxymethylphenoxy)propionic acid101366-61-4 Dihydroferulic acid1135-23-5 2-(4-Methoxyphenoxy)propionic acid13794-15-5 2,5-Dimethoxyphenylacetic acid1758-25-4 Methyl 2,6-dimethoxybenzoate2065-27-2 2,3,4-Trimethoxybenzaldehyde2103-57-3 Methyl 3,5-dimethoxybenzoate2150-37-0 Methyl 3,4-dimethoxybenzoate2150-38-1

Elsewhere

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