3,4,5-Triethoxybenzoic acid

C₁₃H₁₈O₅CAS 6970-19-0254.28 g/mol

Open in Covalent MOL file

Carboxylic acid Ether

Properties

Molecular formula: C₁₃H₁₈O₅
Molar mass: 254.28 g/mol
Exact mass: 254.1154 Da
Melting point: 108–110 °C
logP: 2.58Crippen estimate
Polar surface area: 65.0 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 7

Hazards

Warning

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

Aggregated from 42 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

6970-19-0

SMILES

CCOc1cc(C(=O)O)cc(OCC)c1OCC

InChIKey

YCENSLDYFDZUMO-UHFFFAOYSA-N

InChI

InChI=1S/C13H18O5/c1-4-16-10-7-9(13(14)15)8-11(17-5-2)12(10)18-6-3/h7-8H,4-6H2,1-3H3,(H,14,15)

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Names and synonyms

2 names

Benzoic acid, 3,4,5-triethoxy-
NSC 66202

Work with 3,4,5-Triethoxybenzoic 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

3,4-Diethoxybenzoic acid5409-31-469 % similar 3-Ethoxy-4-methoxybenzoic acid2651-55-062 % similar 4-Ethoxybenzoic acid619-86-356 % similar 3-Ethoxybenzoic acid621-51-254 % similar Eudesmic acid118-41-253 % similar 2-Ethoxybenzoic acid134-11-253 % similar 2,3-Dihydro-1,4-benzodioxin-6-carboxylic acid4442-54-051 % similar 4-Amino-5-chloro-2-ethoxybenzoic acid108282-38-848 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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