Ethyl benzoylacetate
TL;DR: Ethyl benzoylacetate (CAS 94-02-0) is a chemical compound with molecular formula C11H12O3 and molecular weight 192.07864 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
ethyl 3-oxo-3-phenylpropanoate
Also Known As: ETHYL BENZOYLACETATE, Ethyl 3-oxo-3-phenylpropanoate, Ethyl benzoyl acetate, Benzoylacetic acid ethyl ester, ethylbenzoylacetate
Application Areas
Top 5 of 19 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C11H12O3 |
| Molecular Weight | 192.07864 g/mol |
| XLogP | 1.9 |
| Topological Polar Surface Area (TPSA) | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 192.07864 Da |
| Heavy Atoms | 14 |
| Complexity | 205.0 |
| Melting Point | < 0 °C |
| Boiling Point | 265.00 to 270.00 °C. @ 760.00 mm Hg |
| Density | 1.107-1.120 |
| Refractive Index | 1.524-1.533 |
| Solubility | insoluble in water; soluble in organic solvents, oils |
| SMILES | CCOC(=O)CC(=O)C1=CC=CC=C1 |
| InChIKey | GKKZMYDNDDMXSE-UHFFFAOYSA-N |
Product Description
Applications: Ethyl benzoylacetate is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
A heterocyclic building block supplied by CoreyChem, Ethyl benzoylacetate (CAS 94-02-0) has the molecular formula C11H12O3 and a molecular weight of 192.08 g/mol. Reported properties include a density of 1.107-1.120 g/cm³, a solubility: insoluble in water; soluble in organic solvents, oils. Synonyms include ETHYL BENZOYLACETATE and Ethyl 3-oxo-3-phenylpropanoate.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of Ethyl benzoylacetate
Property Insights of Ethyl benzoylacetate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl benzoylacetate. With a topological polar surface area (TPSA) of 43.4 Ų, Ethyl benzoylacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl benzoylacetate has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Ethyl benzoylacetate?
The CAS number of Ethyl benzoylacetate is 94-02-0.
What is the molecular formula of Ethyl benzoylacetate?
The molecular formula of Ethyl benzoylacetate is C11H12O3.
What is the molecular weight of Ethyl benzoylacetate?
The molecular weight of Ethyl benzoylacetate is 192.07864 g/mol.
What are the applications of Ethyl benzoylacetate?
Ethyl benzoylacetate is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and...
Where can I buy Ethyl benzoylacetate?
You can request a quote for Ethyl benzoylacetate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Ethyl benzoylacetate?
Yes, CoreyChem provides custom synthesis services for Ethyl benzoylacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.