Ethyl alpha-benzylacetoacetate
TL;DR: Ethyl alpha-benzylacetoacetate (CAS 6691-44-7) is a chemical compound with molecular formula C13H16O3 and molecular weight 220.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-benzyl-3-oxobutanoate
Also Known As: Ethyl 2-benzylacetoacetate, Ethyl 2-benzyl-3-oxobutanoate, spicy acetoacetate, 2-Benzylacetoacetate, Ethyl benzyl acetoacetate
| Molecular Formula | C13H16O3 |
|---|---|
| Molecular Weight | 220.11 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 220.10994 |
| Heavy Atoms | 16 |
| Complexity | 242.0 |
Chemical Identifiers
| CAS Number | 6691-44-7 |
|---|---|
| SMILES | CCOC(=O)C(CC1=CC=CC=C1)C(=O)C |
| InChIKey | XDWQYMXQMNUWID-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 13 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl alpha-benzylacetoacetate (CAS 6691-44-7), with molecular formula C13H16O3 and molecular weight 220.11 g/mol. IUPAC: ethyl 2-benzyl-3-oxobutanoate.
Chemical Property Profile of Ethyl alpha-benzylacetoacetate
Property Insights of Ethyl alpha-benzylacetoacetate
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl alpha-benzylacetoacetate. With a topological polar surface area (TPSA) of 43.4 Ų, Ethyl alpha-benzylacetoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl alpha-benzylacetoacetate 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 alpha-benzylacetoacetate?
The CAS number of Ethyl alpha-benzylacetoacetate is 6691-44-7.
What is the molecular formula of Ethyl alpha-benzylacetoacetate?
The molecular formula of Ethyl alpha-benzylacetoacetate is C13H16O3.
What is the molecular weight of Ethyl alpha-benzylacetoacetate?
The molecular weight of Ethyl alpha-benzylacetoacetate is 220.11 g/mol.
Where can I buy Ethyl alpha-benzylacetoacetate?
You can request a quote for Ethyl alpha-benzylacetoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl alpha-benzylacetoacetate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl alpha-benzylacetoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.