Basic information
- CAS
5413-05-8- Standard SMILES
CCOC(=O)C(C(C)=O)c1ccccc1- InChIKey
PWRUKIPYVGHRFL-UHFFFAOYSA-N- Molecular formula
- C12H14O3
- Average molar mass
- 206.24 g/mol
- Monoisotopic mass
- 206.09429431
Names & identifiers
- Preferred name
- Ethyl acetylphenylacetate
- IUPAC
- ethyl 3-oxo-2-phenylbutanoate
- English name
- Ethyl 2-phenylacetoacetate
- Molecular formula
- C12H14O3
- Molecular weight
- 206.24
Names & synonyms
Ethyl acetylphenylacetateBenzeneacetic acid, alpha-acetyl-, ethyl esterNSC 6389EINECS 226-500-0AI3-18894RefChem:596070Benzeneacetic acid, .alpha.-acetyl-, ethyl ester226-500-0Ethyl 2-phenylacetoacetateethyl 3-oxo-2-phenylbutanoate5413-05-8Ethyl a-acetylbenzeneacetate
Show more names
2-Phenylacetoacetateethyl 2-phenyl-3-oxobutanoateBenzeneacetic acid, a-acetyl-, ethyl estera-acetyl-99% Pure BMKBmk powder/oilEthyl 2-phenylacetoaBMK Glycidate BMK Powder
MFCD000404903-oxo-2-phenyl-butyric acid ethyl ester2-phenylacetoacetic acid ethyl esterEthyl ?-Acetylbenzeneacetate; 3-Oxo-2-phenylbutyric Acid Ethyl Ester; Ethyl 3-Oxo-2-phenylbutanoate; Ethyl ?-Phenylacetoacetate; NSC 6389;SCHEMBL583575ethyl 3-oxo-2-phenyl-butanoateNSC6389DTXSID901370796
Database identifiers
- CAS
5413-05-8- PubChem CID
- 95389
- DTXSID
DTXSID901370796- EC Number
- 226-500-0
- Nikkaji
- J33.670J
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 229
Physicochemical properties
- Melting point
- 140 · 140-144°C/10mm
- Boiling point
- 140 · 140-144°C 10mm
- Density
- 1 · 1,085 g/cm3
- refractive index
- 1.513 · 1.5130
- Flash point
- 140 · 140-144°C/10mm
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Oil
- pka
- 10.69 · 10.69±0.46(Predicted)
- color
- Colourless to Pale Brown
- BRN
- 1912655 · 1912655
- 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
- InChIKey
- PWRUKIPYVGHRFL-UHFFFAOYSA-N
- SMILES
- C(C(=O)C)(C(=O)OCC)C1C=CC=CC=1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
- Safety Statements
- 24 · 24/25
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory InformationEthyl acetylphenylacetate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesEthyl 2-Phenylacetoacetate is used in preparation of iridium polysubstituted quinoline diketonate complex and application as OLED.
Related reactions
17 records
Compound notes
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