Phenethyl 4-oxovalerate
TL;DR: Phenethyl 4-oxovalerate (CAS 53939-81-4) 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.
2-phenylethyl 4-oxopentanoate
Also Known As: Phenethyl 4-oxovalerate, 2-phenylethyl 4-oxopentanoate, 2-phenylethyl levulinate, phenethyl 4-oxopentanoate, 4-Oxopentanoic acid 2-phenylethyl ester
| Molecular Formula | C13H16O3 |
|---|---|
| Molecular Weight | 220.11 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 220.10994 |
| Heavy Atoms | 16 |
| Complexity | 229.0 |
Chemical Identifiers
| CAS Number | 53939-81-4 |
|---|---|
| SMILES | CC(=O)CCC(=O)OCCC1=CC=CC=C1 |
| InChIKey | FJEDCBJSNFURKI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Phenethyl 4-oxovalerate (CAS 53939-81-4), with molecular formula C13H16O3 and molecular weight 220.11 g/mol. IUPAC: 2-phenylethyl 4-oxopentanoate.
Chemical Property Profile of Phenethyl 4-oxovalerate
Property Insights of Phenethyl 4-oxovalerate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Phenethyl 4-oxovalerate. With a topological polar surface area (TPSA) of 43.4 Ų, Phenethyl 4-oxovalerate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Phenethyl 4-oxovalerate 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 Phenethyl 4-oxovalerate?
The CAS number of Phenethyl 4-oxovalerate is 53939-81-4.
What is the molecular formula of Phenethyl 4-oxovalerate?
The molecular formula of Phenethyl 4-oxovalerate is C13H16O3.
What is the molecular weight of Phenethyl 4-oxovalerate?
The molecular weight of Phenethyl 4-oxovalerate is 220.11 g/mol.
Where can I buy Phenethyl 4-oxovalerate?
You can request a quote for Phenethyl 4-oxovalerate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Phenethyl 4-oxovalerate?
Yes, KEHONG BIO provides custom synthesis services for Phenethyl 4-oxovalerate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.