2,4,5-Trimethoxybenzaldehyde

C₁₀H₁₂O₄CAS 4460-86-0196.20 g/mol

Open in Covalent MOL file

Aldehyde Ether

Properties

Molecular formula: C₁₀H₁₂O₄
Molar mass: 196.20 g/mol
Exact mass: 196.0736 Da
Density: 1.093 g/mL (at 16.5 °C)
Melting point: 114 °C
Boiling point: 143 °C (at 6 Torr)
Water solubility: < 1 g/L (22.2 °C)
logP: 1.52Crippen estimate
Polar surface area: 44.8 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation75% of notifiers
H319 Causes serious eye irritation75% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 4 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

4460-86-0

SMILES

COc1cc(OC)c(OC)cc1C=O

InChIKey

IAJBQAYHSQIQRE-UHFFFAOYSA-N

InChI

InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3

Weigh it out

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

Names and synonyms

8 names

Benzaldehyde, 2,4,5-trimethoxy-
Asaronaldehyde
Asaraldehyde
3,4,6-Trimethoxybenzaldehyde
Gazarin
Asarylaldehyde
NSC 89299
2,4,5-Trimethoxylbenzaldehyde

Work with 2,4,5-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

2,5-Dimethoxyterephthalaldehyde7310-97-691 % similar 4-Bromo-2,5-dimethoxybenzaldehyde31558-41-569 % similar 4,5-Difluoro-2-methoxybenzaldehyde145742-34-366 % similar 6-Bromoveratraldehyde5392-10-966 % similar 2-Fluoro-4,5-dimethoxybenzaldehyde71924-62-466 % similar 3,3'-Dimethoxy-[1,1'-biphenyl]-4,4'-dicarbaldehyde27343-98-262 % similar 2,5-Dimethoxybenzaldehyde93-02-762 % similar 2-Benzyloxy-4,5-dimethoxybenzaldehyde14382-86-660 % 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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