3-(Benzoyloxy)-2,4-pentanedione
TL;DR: 3-(Benzoyloxy)-2,4-pentanedione (CAS 4620-47-7) is a chemical compound with molecular formula C12H12O4 and molecular weight 220.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,4-dioxopentan-3-yl benzoate
Also Known As: 2,4-dioxopentan-3-yl benzoate, 2, 3-(benzoyloxy)-, 3-(BENZOYLOXY)-2,4-PENTANEDIONE, 3- -2,4-pentanedione, 2, 3-hydroxy-, benzoate
| Molecular Formula | C12H12O4 |
|---|---|
| Molecular Weight | 220.07 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 60.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 220.07356 |
| Heavy Atoms | 16 |
| Complexity | 275.0 |
Chemical Identifiers
| CAS Number | 4620-47-7 |
|---|---|
| SMILES | CC(=O)C(C(=O)C)OC(=O)C1=CC=CC=C1 |
| InChIKey | VWWVUXIKLRIRAZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(Benzoyloxy)-2,4-pentanedione (CAS 4620-47-7), with molecular formula C12H12O4 and molecular weight 220.07 g/mol. IUPAC: 2,4-dioxopentan-3-yl benzoate.
Chemical Property Profile of 3-(Benzoyloxy)-2,4-pentanedione
Property Insights of 3-(Benzoyloxy)-2,4-pentanedione
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Benzoyloxy)-2,4-pentanedione. The TPSA of 60.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(Benzoyloxy)-2,4-pentanedione. Following Lipinski's Rule of Five, 3-(Benzoyloxy)-2,4-pentanedione 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 3-(Benzoyloxy)-2,4-pentanedione?
The CAS number of 3-(Benzoyloxy)-2,4-pentanedione is 4620-47-7.
What is the molecular formula of 3-(Benzoyloxy)-2,4-pentanedione?
The molecular formula of 3-(Benzoyloxy)-2,4-pentanedione is C12H12O4.
What is the molecular weight of 3-(Benzoyloxy)-2,4-pentanedione?
The molecular weight of 3-(Benzoyloxy)-2,4-pentanedione is 220.07 g/mol.
Where can I buy 3-(Benzoyloxy)-2,4-pentanedione?
You can request a quote for 3-(Benzoyloxy)-2,4-pentanedione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Benzoyloxy)-2,4-pentanedione?
Yes, KEHONG BIO provides custom synthesis services for 3-(Benzoyloxy)-2,4-pentanedione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.