3-Oxo-4-phenyl-butyric acid ethyl ester

C₁₂H₁₄O₃CAS 718-08-1206.24 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₁₄O₃
Molar mass: 206.24 g/mol
Exact mass: 206.0943 Da
logP: 1.75Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
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 the 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

718-08-1

SMILES

CCOC(=O)CC(=O)CC1=CC=CC=C1

InChIKey

BOZNWXQZCYZCSH-UHFFFAOYSA-N

InChI

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

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Names and synonyms

1 names

Ethyl 3-oxo-4-phenylbutanoate

Work with 3-Oxo-4-phenyl-butyric acid ethyl ester

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

Ethyl phenylacetate101-97-373 % similar Benzyl ethyl malonate42998-51-667 % similar Ethyl 3-phenylpropanoate2021-28-561 % similar Diethyl 1,3-acetonedicarboxylate105-50-059 % similar Ethyl 2-(dibenzylamino)acetate77385-90-159 % similar 1-Phenyl-2-butanone1007-32-559 % similar Ethyl 3-oxopentanoate4949-44-459 % similar Ethyl benzoylacetate94-02-058 % 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 (E)-4-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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