3,5-Dimethoxy-4-methylbenzoic acid

C₁₀H₁₂O₄CAS 61040-81-1196.20 g/mol

Open in Covalent MOL file

Carboxylic acid Ether

Properties

Molecular formula: C₁₀H₁₂O₄
Molar mass: 196.20 g/mol
Exact mass: 196.0736 Da
Melting point: 215 °C
logP: 1.71Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed28.6% of notifiers
H312 Harmful in contact with skin14.3% of notifiers
H315 Causes skin irritation71.4% of notifiers
H319 Causes serious eye irritation71.4% of notifiers
H332 Harmful if inhaled14.3% of notifiers
H335 May cause respiratory irritation71.4% of notifiers

Aggregated from 7 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

61040-81-1

SMILES

COc1cc(C(=O)O)cc(OC)c1C

InChIKey

QIBMVRYNEXOCCF-UHFFFAOYSA-N

InChI

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

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

Names and synonyms

3 names

Benzoic acid, 3,5-dimethoxy-4-methyl-
p-Toluic acid, 3,5-dimethoxy-
3,5-Dimethoxy-p-toluic acid

Work with 3,5-Dimethoxy-4-methylbenzoic 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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Eudesmic acid118-41-271 % similar Syringic acid530-57-469 % similar 4-Bromo-3,5-dimethoxybenzoic acid56518-42-467 % similar Veratric acid93-07-264 % similar 4-Methyl-m-anisic acid7151-68-063 % similar 3-Hydroxy-4,5-dimethoxybenzoic acid1916-08-161 % similar 3-O-Methylgallic acid3934-84-761 % similar 3,5-Dimethoxybenzoic acid1132-21-459 % 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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