3,4,5-Trimethoxybenzaldehyde

C₁₀H₁₂O₄CAS 86-81-7196.20 g/mol

Open in Covalent MOL file

Aldehyde Ether

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 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed75% of notifiers
H315 Causes skin irritation87.5% of notifiers
H319 Causes serious eye irritation87.5% of notifiers
H335 May cause respiratory irritation25% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Weigh it out

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

Names and synonyms

2 names

Benzaldehyde, 3,4,5-trimethoxy-
NSC 16692

Reactions

Aldehydes from acid chlorides by modified rosenmund reduction: 3,4,5-trimethoxybenzaldehyde (Benzaldehyde, 3,4,5-trimethoxy-)product

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

3,4-Dimethoxy-5-hydroxybenzaldehyde29865-90-573 % similar 3-Iodo-4,5-dimethoxybenzaldehyde32024-15-073 % similar 3-Bromo-4,5-dimethoxybenzaldehyde6948-30-773 % similar Myristicinaldehyde5780-07-468 % similar Syringaldehyde134-96-366 % similar 4-Bromo-3,5-dimethoxybenzaldehyde31558-40-466 % similar 4-Acetoxy-3,5-dimethoxybenzaldehyde53669-33-364 % similar Veratraldehyde120-14-962 % 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 2'-Hydroxy-4',5'-dimethoxyacetophenone20628-06-2 Methyl 2,6-dimethoxybenzoate2065-27-2 2,3,4-Trimethoxybenzaldehyde2103-57-3 Methyl 3,5-dimethoxybenzoate2150-37-0

Elsewhere

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