2,4,5-Trimethoxybenzoic acid

C₁₀H₁₂O₅CAS 490-64-2212.20 g/mol

Open in Covalent MOL file

Carboxylic acid Ether

Properties

Molecular formula: C₁₀H₁₂O₅
Molar mass: 212.20 g/mol
Exact mass: 212.0685 Da
Melting point: 145 °C
Boiling point: 300 °C
logP: 1.41Crippen estimate
Polar surface area: 65.0 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed16.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

Aggregated from 6 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

490-64-2

SMILES

COc1cc(OC)c(C(=O)O)cc1OC

InChIKey

KVZUCOGWKYOPID-UHFFFAOYSA-N

InChI

InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)

Weigh it out

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

Names and synonyms

4 names

Benzoic acid, 2,4,5-trimethoxy-
Asaronic acid
Asarylic acid
Calamonic acid

Work with 2,4,5-Trimethoxybenzoic acid

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Amino-4,5-dimethoxybenzoic acid5653-40-776 % similar 2-Hydroxy-4,5-dimethoxybenzoic acid5722-93-071 % similar 2-Bromo-4,5-dimethoxybenzoic acid6286-46-069 % similar 4-Methoxy-1,3-benzenedicarboxylic acid2206-43-164 % similar 2,5-Dimethoxybenzoic acid2785-98-064 % similar 2,4-Dimethoxybenzoic acid91-52-164 % similar 4-Amino-5-chloro-2-methoxybenzoic acid7206-70-463 % similar 2-Methoxy-5-methylbenzoic acid25045-36-762 % similar

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

Same formula

Eudesmic acid118-41-2 Propyl gallate121-79-9 3,5-Dimethoxy-4-hydroxyphenylacetic acid4385-56-2 Diethyl 2,5-furandicarboxylate53662-83-2 2,4,6-Trimethoxybenzoic acid570-02-5 2,3,4-Trimethoxybenzoic acid573-11-5 Methyl 3-hydroxy-4,5-dimethoxybenzoate83011-43-2 Methyl syringate884-35-5

Elsewhere

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