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
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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
no data available
| Pictogram(s) | no data available |
|---|---|
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
no data available
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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==
