3,4-Diethoxybenzoic acid

C₁₁H₁₄O₄CAS 5409-31-4210.23 g/mol

Open in Covalent MOL file

Carboxylic acid Ether

Properties

Molecular formula: C₁₁H₁₄O₄
Molar mass: 210.23 g/mol
Exact mass: 210.0892 Da
Melting point: 166–167 °C
logP: 2.18Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 5

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 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

5409-31-4

SMILES

CCOc1ccc(C(=O)O)cc1OCC

InChIKey

VVKCVAPLTRZJHH-UHFFFAOYSA-N

InChI

InChI=1S/C11H14O4/c1-3-14-9-6-5-8(11(12)13)7-10(9)15-4-2/h5-7H,3-4H2,1-2H3,(H,12,13)

Weigh it out

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

Names and synonyms

4 names

Benzoic acid, 3,4-diethoxy-
NSC 10903
NSC 8515
3,4-Bis(ethyloxy)benzoic acid

Work with 3,4-Diethoxybenzoic 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

3-Ethoxy-4-methoxybenzoic acid2651-55-083 % similar 2,3-Dihydro-1,4-benzodioxin-6-carboxylic acid4442-54-078 % similar 1,3-Benzodioxole-5-carboxylic acid94-53-173 % similar 3,4,5-Triethoxybenzoic acid6970-19-069 % similar 4-Ethoxybenzoic acid619-86-363 % similar 3-Ethoxybenzoic acid621-51-261 % similar Veratric acid93-07-258 % similar 2,3-Dihydrobenzo(b)furan-5-carboxylic acid76429-73-758 % similar

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

Same formula

3-(2,3-Dimethoxyphenyl)propanoic acid10538-48-4 3-(2,5-Dimethoxyphenyl)propionic acid10538-49-5 3',4',5'-Trimethoxyacetophenone1136-86-3 4-Ethoxy-3-methoxybenzeneacetic acid120-13-8 2',3',4'-Trimethoxyacetophenone13909-73-4 3-(3,4-Dimethoxyphenyl)propionic acid2107-70-2 2,3,4-Trimethoxy-6-methylbenzaldehyde22383-85-3 2,4-Dihydroxy-6-propyl-benzoic acid methyl ester55382-52-0

Elsewhere

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