(3,4-Dimethoxyphenyl)acetic acid

C₁₀H₁₂O₄CAS 93-40-3196.20 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: 98 °C
logP: 1.33Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation15.7% of notifiers
H319 Causes serious eye irritation92.2% of notifiers
H335 May cause respiratory irritation90.2% of notifiers

Aggregated from 51 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

93-40-3

SMILES

COc1ccc(CC(=O)O)cc1OC

InChIKey

WUAXWQRULBZETB-UHFFFAOYSA-N

InChI

InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)

Weigh it out

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

Names and synonyms

8 names

Benzeneacetic acid, 3,4-dimethoxy-
Acetic acid, (3,4-dimethoxyphenyl)-
3,4-Dimethoxybenzeneacetic acid
Homoveratric acid
NSC 2753
NSC 27897
2-(3,4-Dimethoxyphenyl)acetate
2-(3,4-Dimethoxyphenyl)acetic acid

Reactions

Homoveratric acidproduct

Work with (3,4-Dimethoxyphenyl)acetic 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

4-Ethoxy-3-methoxybenzeneacetic acid120-13-878 % similar 3-Hydroxy-4-methoxybenzeneacetic acid1131-94-875 % similar Homovanillic acid306-08-175 % similar (3-Fluoro-4-methoxyphenyl)acetic acid452-14-275 % similar 3-(3,4-Dimethoxyphenyl)propionic acid2107-70-272 % similar 3,4,5-Trimethoxyphenylacetic acid951-82-669 % similar 3,5-Dimethoxy-4-hydroxyphenylacetic acid4385-56-267 % similar 1,3-Benzodioxole-5-acetic acid2861-28-164 % 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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