1. Names and Identifiers

1.1 NameETHYL 2-PHENYLACETOACETATE1.2 Synonyms

(2R)-3-oxo-2-phenylbutanoic acid ethyl ester2-fenil-3-oxobutanoato di etile2-Phenyl-3-oxobutanoic acid ethyl ester2-Phenyl-3-oxobutyric acid ethyl ester2-Phenylacetoacetic acid ethyl ester3-Oxo-2-phenylbutyric acid ethyl ester3-oxo-4-phenyl-butyric acid ethyl esterAcetoacetic acid, 2-phenyl-, ethyl esterAcetoacetic acid, phenyl-, ethyl esterBenzeneacetic acid, .alpha.-acetyl-, ethyl esterBenzeneacetic acid, α-acetyl-, ethyl esterBenzenebutanoic acid, Β-oxo-, ethyl esterEINECS 226-500-0ethyl 2-phenyl-3-oxobutanoateETHYL 2-PHENYLACETOACETATEethyl 2-phenyl-acetoacetateETHYL 3-OXO-2-PHENYLBUTANOATEEthyl 3-oxo-4-phenylbutanoateEthyl acetylphenylacetateEthyl α-acetylbenzeneacetateEthyl α-phenylacetoacetatehigh quality 2-PHENYLACETOACETATE CAS 5413-05-8MFCD00040490NSC 6389

Pack up

1.3 CAS No.5413-05-81.4 CID953891.5 EINECS(EC#)226-500-01.6 Molecular FormulaC12H14O3 (isomer)1.7 InchiInChI=1S/C12H14O3/c1-3-15-12(14)11(9(2)13)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H31.8 InChkeyPWRUKIPYVGHRFL-UHFFFAOYSA-N1.9 Canonical SmilesCCOC(=O)C(C1=CC=CC=C1)C(=O)C1.10 Isomers SmilesCCOC(=O)C(C1=CC=CC=C1)C(=O)C

2. Properties

2.1 Density1402.1 Melting point140-144°C/10mm2.1 Boiling point140-144°C 10mm2.1 Refractive index1.51302.1 Flash Point119.2°C2.1 Vapour Pressure0.0±0.6 mmHg at 25°C2.2 Precise Quality206.094002.2 PSA43.370002.2 logP1.922302.2 AppearanceNot Available2.3 pKa10.69±0.46(Predicted)

3. Safety and Handling

3.1 Safety StatementsS24/25

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

2.3 Other hazards which do not result in classification

no data available

View all

5. Computational chemical data

Molecular Weight: 206.241g/molMolecular Formula: C12H14O3Compound Is Canonicalized: TrueXLogP3-AA: 2Exact Mass: 206.094294304Monoisotopic Mass: 206.094294304Complexity: 229Rotatable Bond Count: 5Hydrogen Bond Donor Count: 0Hydrogen Bond Acceptor Count: 3Topological Polar Surface Area: 43.4Heavy Atom Count: 15Defined Atom Stereocenter Count: 0Undefined Atom Stereocenter Count: 1Defined Bond Stereocenter Count: 0Undefined Bond Stereocenter Count: 0Isotope Atom Count: 0Covalently-Bonded Unit Count: 1CACTVS Substructure Key Fingerprint: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQSgmAIyCIAABACIAqDSCAACAAAgAAAIiAEAAIgIIDaIFRCCIAAk4AEIiAeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==