ETHYL 2-PHENYLACETOACETATE
- Iupac Name：ethyl 3-oxo-2-phenylbutanoate
- CAS No.: 5413-05-8
- Molecular Weight：206.241
- Modify Date.: 2022-11-29 07:31
1. Names and Identifiers
- 1.1 Name
- ETHYL 2-PHENYLACETOACETATE
- 1.2 Synonyms
(2R)-3-oxo-2-phenylbutanoic acid ethyl ester 2-fenil-3-oxobutanoato di etile 2-Phenyl-3-oxobutanoic acid ethyl ester 2-Phenyl-3-oxobutyric acid ethyl ester 2-Phenylacetoacetic acid ethyl ester 3-Oxo-2-phenylbutyric acid ethyl ester 3-oxo-4-phenyl-butyric acid ethyl ester Acetoacetic acid, 2-phenyl-, ethyl ester Acetoacetic acid, phenyl-, ethyl ester Benzeneacetic acid, .alpha.-acetyl-, ethyl ester Benzeneacetic acid, α-acetyl-, ethyl ester Benzenebutanoic acid, Β-oxo-, ethyl ester EINECS 226-500-0 ethyl 2-phenyl-3-oxobutanoate ETHYL 2-PHENYLACETOACETATE ethyl 2-phenyl-acetoacetate ETHYL 3-OXO-2-PHENYLBUTANOATE Ethyl 3-oxo-4-phenylbutanoate Ethyl acetylphenylacetate Ethyl α-acetylbenzeneacetate Ethyl α-phenylacetoacetate high quality 2-PHENYLACETOACETATE CAS 5413-05-8 MFCD00040490 NSC 6389
- 1.3 CAS No.
- 5413-05-8
- 1.4 CID
- 95389
- 1.5 EINECS(EC#)
- 226-500-0
- 1.6 Molecular Formula
- C12H14O3 (isomer)
- 1.7 Inchi
- InChI=1S/C12H14O3/c1-3-15-12(14)11(9(2)13)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3
- 1.8 InChkey
- PWRUKIPYVGHRFL-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CCOC(=O)C(C1=CC=CC=C1)C(=O)C
- 1.10 Isomers Smiles
- CCOC(=O)C(C1=CC=CC=C1)C(=O)C
2. Properties
- 2.1 Density
- 140
- 2.1 Melting point
- 140-144°C/10mm
- 2.1 Boiling point
- 140-144°C 10mm
- 2.1 Refractive index
- 1.5130
- 2.1 Flash Point
- 119.2°C
- 2.1 Precise Quality
- 206.09400
- 2.1 PSA
- 43.37000
- 2.1 logP
- 1.92230
- 2.1 Appearance
- Not Available
- 2.2 pKa
- 10.69±0.46(Predicted)
3. Safety and Handling
- 3.1 Safety Statements
- S24/25
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| 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 |
2.3 Other hazards which do not result in classification
no data available
5. Computational chemical data
- Molecular Weight: 206.241g/mol
- Molecular Formula: C12H14O3
- Compound Is Canonicalized: True
- XLogP3-AA: 2
- Exact Mass: 206.094294304
- Monoisotopic Mass: 206.094294304
- Complexity: 229
- Rotatable Bond Count: 5
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 43.4
- Heavy Atom Count: 15
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQSgmAIyCIAABACIAqDSCAACAAAgAAAIiAEAAIgIIDaIFRCCIAAk4AEIiAeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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