HuagongsheHuagongshe Chemistry Print Report · For research reference only
Ethyl 2-formyl-3-oxopropanoate
Ethyl-2-forMyl-3-oxopropionate · 2-Formyl-3-oxo-propanoic acid ethyl ester · 2-Formyl-3-oxo-propionic Acid Ethyl Ester · Ethyl Diformylacetate · Regadenoson Impurity 9 · Regadenoson impurity F · EthylDiformylacetate>Regadenoson Impurity N21 · 2-Formyl-3-oxopropionate
Identifiers & Physical Properties
| CAS No. | 80370-42-9 |
|---|---|
| Molecular formula | C6H8O4 |
| Average molar mass | 144.12 g/mol |
| Monoisotopic mass | 144.04225874 g/mol |
| SMILES | CCOC(=O)C(C=O)C=O |
| InChIKey | HMFLBGNCDZYITR-UHFFFAOYSA-N |
| PubChem CID | 11029955 |
| EC No. | 632-882-3 |
| DTXSID | DTXSID80452447 |
Chemical & Physical Properties
| XLogP | -0.2 |
|---|---|
| Topological polar surface area | 60.4 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 5 |
| Heavy atoms | 10 |
| Formal charge | 0 |
| Complexity | 133 |
| Boiling point | 32°C/0.3mmHg(lit.) |
| Density | 1.143±0.06 g/cm3(Predicted) |
| Refractive index | 1.4710 to 1.4750 |
| Storage conditions | Inert atmosphere,Store in freezer, under -20°C |
| Solubility | Chloroform, Methanol |
| Physical state | Oil |
| pKa (acidity coefficient) | 1.55±0.59(Predicted) |
| Color | Clear Colorless to Pale Yellow |
| λmax | 245nm(EtOH)(lit.) |
| InChI | InChI=1S/C6H8O4/c1-2-10-6(9)5(3-7)4-8/h3-5H,2H2,1H3 |
| InChIKey | HMFLBGNCDZYITR-UHFFFAOYSA-N |
| SMILES | C(OCC)(=O)C(C=O)C=O |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H317 |
| GHS precautionary statements | P261-P272-P280-P302+P352-P333+P313-P321-P363-P501 |
| Customs code | 2918300090 |
Safety & Regulations
| GHS classification | WarningH315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (11.4%) |
| Customs code | 2918300090 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| GHS hazard statements | H317 |
| GHS precautionary statements | P261-P272-P280-P302+P352-P333+P313-P321-P363-P501 |
Applications & Uses
Uses
2-Formyl-3-oxopropanoic Acid Ethyl Ester is used cyclocondensation reactions for the preparation of heterocyclic compounds such as polyfunctionally substituted pyridines.
Uses
Propanoicacid,2-formyl-3-oxo-,ethylester is used cyclocondensation reactions for the the preparation of heterocyclic compounds such as polyfunctionally substituted pyridines.