Basic information
- CAS
4850-82-2- Standard SMILES
CCOC(=O)C(C(=O)c1ccccc1)C(=O)c1ccccc1- InChIKey
JHWPTSCKSATEQK-UHFFFAOYSA-N- Molecular formula
- C18H16O4
- Average molar mass
- 296.3 g/mol
- Monoisotopic mass
- 296.10485899
Names & identifiers
- Preferred name
- Ethyl 2-benzoyl-3-oxo-3-phenylpropionate
- IUPAC
- ethyl 2-benzoyl-3-oxo-3-phenylpropanoate
- English name
- ethyl 2-benzoyl-3-oxo-3-phenylpropionate
- Molecular formula
- C18H16O4
- Molecular weight
- 296.31724
Names & synonyms
4850-82-2Ethyl 2-benzoyl-3-oxo-3-phenylpropanoateEthyl 2-benzoyl-3-oxo-3-phenylpropionateRTX9NA3M2ENSC-97363NSC631498Dibenzoylacetic acid, ethyl esterEINECS 225-442-3UNII-RTX9NA3M2ESCHEMBL28226195DTXSID00197545JHWPTSCKSATEQK-UHFFFAOYSA-N
Show more names
α-Benzoyl-β-oxobenzenepropanoic acid ethyl ester2-Benzoyl-3-oxo-3-phenylpropionic acid ethyl esterBenzenepropanoic acid, α-benzoyl-β-oxo-, ethyl ester
NSC97363NSC 97363NSC-631498DB-370211ethyl 2-benzoyl-3-oxo-3-phenyl-propanoateEthyl alpha-benzoyl-beta-oxobenzenepropanoateNS00031804Benzenepropanoic acid, alpha-benzoyl-beta-oxo-, ethyl ester
Database identifiers
- CAS
4850-82-2- PubChem CID
- 78563
- DTXSID
DTXSID00197545- UNII
- RTX9NA3M2E
- EC Number
- 225-442-3
- Nikkaji
- J262.490G
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 373
Physicochemical properties
- Melting point
- 97 · 97-98 °C
- Boiling point
- 194 °C · 194 °C(Press: 15 Torr)
- Density
- 1.184 · 1.184±0.06 g/cm3(Predicted)
- pka
- 5.61 · 5.61±0.26(Predicted)
- FDA UNII
- 9 NA3M2E · RTX9NA3M2E
Chemistry & industry
Suppliers2 total
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…