Methyl 4-benzoylbutyrate
TL;DR: Methyl 4-benzoylbutyrate (CAS 1501-04-8) is a chemical compound with molecular formula C12H14O3 and molecular weight 206.0943 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 5-oxo-5-phenylpentanoate
Also Known As: Methyl 4-benzoylbutyrate, Methyl 5-oxo-5-phenylpentanoate, METHYL4-BENZOYLBUTYRATE, methyl 5-oxo-5-phenyl-pentanoate, 4-Benzoylbutyric acid methyl ester
Application Areas
Top 5 of 6 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C12H14O3 |
| Molecular Weight | 206.0943 g/mol |
| XLogP | 1.7 |
| Topological Polar Surface Area (TPSA) | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 206.0943 Da |
| Heavy Atoms | 15 |
| Complexity | 217.0 |
| SMILES | COC(=O)CCCC(=O)C1=CC=CC=C1 |
| InChIKey | GRIWFUFDJOESIC-UHFFFAOYSA-N |
Chemical Property Profile of Methyl 4-benzoylbutyrate
Property Insights of Methyl 4-benzoylbutyrate
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-benzoylbutyrate. With a topological polar surface area (TPSA) of 43.4 Ų, Methyl 4-benzoylbutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 4-benzoylbutyrate 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 Methyl 4-benzoylbutyrate?
The CAS number of Methyl 4-benzoylbutyrate is 1501-04-8.
What is the molecular formula of Methyl 4-benzoylbutyrate?
The molecular formula of Methyl 4-benzoylbutyrate is C12H14O3.
What is the molecular weight of Methyl 4-benzoylbutyrate?
The molecular weight of Methyl 4-benzoylbutyrate is 206.0943 g/mol.
Where can I buy Methyl 4-benzoylbutyrate?
You can request a quote for Methyl 4-benzoylbutyrate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Methyl 4-benzoylbutyrate?
Yes, CoreyChem provides custom synthesis services for Methyl 4-benzoylbutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.