Benzyl ethyl malonate
TL;DR: Benzyl ethyl malonate (CAS 42998-52-7) is a chemical compound with molecular formula C12H14O4 and molecular weight 222.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-O-benzyl 1-O-ethyl propanedioate
Also Known As: Benzyl ethyl malonate, Benzylethylmalonate, ethyl benzylmalonate, benzylethyl MALONATE, Benzyl ethyl propanedioate
| Molecular Formula | C12H14O4 |
|---|---|
| Molecular Weight | 222.09 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 222.0892 |
| Heavy Atoms | 16 |
| Complexity | 231.0 |
Chemical Identifiers
| CAS Number | 42998-52-7 |
|---|---|
| SMILES | CCOC(=O)CC(=O)OCC1=CC=CC=C1 |
| InChIKey | CGNOCUSLPSCMLL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzyl ethyl malonate (CAS 42998-52-7), with molecular formula C12H14O4 and molecular weight 222.09 g/mol. IUPAC: 3-O-benzyl 1-O-ethyl propanedioate.
Chemical Property Profile of Benzyl ethyl malonate
Property Insights of Benzyl ethyl malonate
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzyl ethyl malonate. With a topological polar surface area (TPSA) of 52.6 Ų, Benzyl ethyl malonate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzyl ethyl malonate has 0 hydrogen bond donor(s) and 4 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 Benzyl ethyl malonate?
The CAS number of Benzyl ethyl malonate is 42998-52-7.
What is the molecular formula of Benzyl ethyl malonate?
The molecular formula of Benzyl ethyl malonate is C12H14O4.
What is the molecular weight of Benzyl ethyl malonate?
The molecular weight of Benzyl ethyl malonate is 222.09 g/mol.
Where can I buy Benzyl ethyl malonate?
You can request a quote for Benzyl ethyl malonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzyl ethyl malonate?
Yes, KEHONG BIO provides custom synthesis services for Benzyl ethyl malonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.