Ethyl (2E)-4-oxo-4-phenyl-2-butenoate

C₁₂H₁₂O₃CAS 17450-56-5204.22 g/mol

Open in Covalent MOL file

Alkene Ester Ketone

Properties

Molecular formula: C₁₂H₁₂O₃
Molar mass: 204.22 g/mol
Exact mass: 204.0786 Da
logP: 1.99Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4
Double bonds: EE/Z, in SMILES order

Hazards

Danger

H302 Harmful if swallowedAcute toxicity, oral
H312 Harmful in contact with skinAcute toxicity, dermal
H315 Causes skin irritationSkin corrosion/irritation
H317 May cause an allergic skin reactionSensitization, Skin
H318 Causes serious eye damageSerious eye damage/eye irritation
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI), via PubChem.

Precautionary statements

P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P333+P317, P362+P364, P391, P501

Identifiers

CAS number

17450-56-5

SMILES

CCOC(=O)/C=C/C(=O)C1=CC=CC=C1

InChIKey

ACXLBHHUHSJENU-CMDGGOBGSA-N

InChI

InChI=1S/C12H12O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+

Weigh it out

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

Names and synonyms

1 names

Ethyl 3-benzoylacrylate

Work with Ethyl (2E)-4-oxo-4-phenyl-2-butenoate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Ethyl (2E)-4-oxo-4-phenyl-2-butenoate15121-89-8

Similar compounds

Ethyl cinnamate103-36-667 % similar Diethyl maleate141-05-958 % similar 1,4-Diphenyl-2-butene-1,4-dione4070-75-158 % similar Diethyl fumarate623-91-658 % similar trans-1,2-Dibenzoylethylene959-28-458 % similar Triphenylcarbethoxymethylenephosphorane1099-45-254 % similar Ethyl benzoate93-89-053 % similar 1-Phenyl-2-buten-1-one495-41-051 % similar

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

Same formula

Benzyl 3-oxocyclobutanecarboxylate198995-91-4 3-Methylbenzofuran-2-carboxylic acid ethyl ester22367-82-4 4-tert-Butylphthalic anhydride32703-79-0 1,1′,1′′-(1,3,5-Benzenetriyl)tris[ethanone]779-90-8 (βS)-4-Hydroxy-β-1-propyn-1-ylbenzenepropanoic acid865233-35-8 7-Ethoxy-4-methylcoumarin87-05-8

Elsewhere

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