3-(4-Ethylbenzoyl)propionic acid

C₁₂H₁₄O₃CAS 49594-75-4206.24 g/mol

Open in Covalent MOL file

Carboxylic acid Ketone

Properties

Molecular formula: C₁₂H₁₄O₃
Molar mass: 206.24 g/mol
Exact mass: 206.0943 Da
logP: 2.30Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 5

Hazards

Warning

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

Aggregated from 4 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

49594-75-4

SMILES

CCC1=CC=C(C=C1)C(=O)CCC(=O)O

InChIKey

ZLHLIRYSBPOFQB-UHFFFAOYSA-N

InChI

InChI=1S/C12H14O3/c1-2-9-3-5-10(6-4-9)11(13)7-8-12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)

Weigh it out

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

Names and synonyms

1 names

4-(4-Ethylphenyl)-4-oxobutanoic acid

Work with 3-(4-Ethylbenzoyl)propionic 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-(4-Butylphenyl)-4-oxobutanoic acid72271-71-770 % similar 4-(4-Methylphenyl)-4-oxobutanoic acid4619-20-966 % similar 3-Benzoylpropionic acid2051-95-862 % similar 4-(4-Ethoxyphenyl)-4-oxobutanoic acid53623-37-362 % similar 3-(4-Fluorobenzoyl)propionic acid366-77-861 % similar 3-(4-Chlorobenzoyl)propionic acid3984-34-761 % similar 4-Bromo-γ-oxobenzenebutanoic acid6340-79-061 % similar 4-Methoxy-γ-oxobenzenebutanoic acid3153-44-461 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,4-Dihydro-6,7-dimethoxy-1(2H)-naphthalenone13575-75-2 Ethyl 4-(3-oxopropyl)benzoate151864-81-2 Ethyl methoxycinnamate24393-56-4 3-Oxo-3-P-tolyl-propionic acid ethyl ester27835-00-3 3-Oxo-3-M-tolyl-propionic acid ethyl ester33166-79-9 4-(p-Acetoxyphenyl)-2-butanone3572-06-3 5-Benzoylvaleric acid4144-62-1 Benzyl 3-hydroxycyclobutane-1-carboxylate480449-99-8

Elsewhere

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