4-(4-Ethoxyphenyl)-4-oxobutanoic acid

C₁₂H₁₄O₄CAS 53623-37-3222.24 g/mol

Open in Covalent MOL file

Carboxylic acid Ether Ketone

Properties

Molecular formula: C₁₂H₁₄O₄
Molar mass: 222.24 g/mol
Exact mass: 222.0892 Da
logP: 2.13Crippen estimate
Polar surface area: 63.6 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 6

Hazards

Warning

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

Aggregated from 5 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

53623-37-3

SMILES

CCOC1=CC=C(C=C1)C(=O)CCC(=O)O

InChIKey

HXMFVOXVXQBEEJ-UHFFFAOYSA-N

InChI

InChI=1S/C12H14O4/c1-2-16-10-5-3-9(4-6-10)11(13)7-8-12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)

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

Names and synonyms

1 names

3-(4-Ethoxybenzoyl)propionic acid

Work with 4-(4-Ethoxyphenyl)-4-oxobutanoic 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-Methoxy-γ-oxobenzenebutanoic acid3153-44-468 % similar 4-Ethoxybenzenepropanoic acid4919-34-066 % similar 3-(4-Ethylbenzoyl)propionic acid49594-75-462 % similar 4-(4-Methylphenyl)-4-oxobutanoic acid4619-20-961 % similar 4-Ethoxybenzeneacetic acid4919-33-959 % similar 4-Ethoxybenzoic acid619-86-358 % similar 4-[3,4-(Ethylenedioxy)phenyl]-4-oxobutyric acid54557-81-257 % similar 4-(4-Butylphenyl)-4-oxobutanoic acid72271-71-757 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Diglycidyl resorcinol ether101-90-6 Monobutyl phthalate131-70-4 Vanillin isobutyrate20665-85-4 5-tert-Butylisophthalic acid2359-09-3 1,4-Bis(2,3-epoxypropoxy)benzene2425-01-6 2-Oxohexahydro-2H-3,5-methanocyclopenta[b]furan-6-yl Methacrylate254900-07-7 3-(3-Methoxy-phenyl)-3-oxo-propionic acid ethyl ester27834-99-7 Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate2881-83-6

Elsewhere

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