Ethyl benzoylacetate
TL;DR: Ethyl benzoylacetate (CAS 94-02-0) is a chemical compound with molecular formula C11H12O3 and molecular weight 192.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-oxo-3-phenylpropanoate
Also Known As: ETHYL BENZOYLACETATE, Ethyl 3-oxo-3-phenylpropanoate, Ethyl benzoyl acetate, Benzoylacetic acid ethyl ester, ethylbenzoylacetate
| Molecular Formula | C11H12O3 |
|---|---|
| Molecular Weight | 192.08 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 192.07864 |
| 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 |
| Solubility | insoluble in water; soluble in organic solvents, oils |
| Refractive Index | 1.524-1.533 |
Chemical Identifiers
| CAS Number | 94-02-0 |
|---|---|
| SMILES | CCOC(=O)CC(=O)C1=CC=CC=C1 |
| InChIKey | GKKZMYDNDDMXSE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 19 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl benzoylacetate (CAS 94-02-0), with molecular formula C11H12O3 and molecular weight 192.08 g/mol. IUPAC: ethyl 3-oxo-3-phenylpropanoate.
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
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 192.08 g/mol.
Where can I buy Ethyl benzoylacetate?
You can request a quote for Ethyl benzoylacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl benzoylacetate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl benzoylacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.