Phenyl 3-oxobutanoate
TL;DR: Phenyl 3-oxobutanoate (CAS 6864-62-6) is a chemical compound with molecular formula C10H10O3 and molecular weight 178.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
phenyl 3-oxobutanoate
Also Known As: Phenyl acetoacetate, phenyl 3-oxobutanoate, phenylacetoacetate, phenyl3-oxobutanoate, O-acetoacetyl-phenol
| Molecular Formula | C10H10O3 |
|---|---|
| Molecular Weight | 178.06 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 178.06299 |
| Heavy Atoms | 13 |
| Complexity | 192.0 |
Chemical Identifiers
| CAS Number | 6864-62-6 |
|---|---|
| SMILES | CC(=O)CC(=O)OC1=CC=CC=C1 |
| InChIKey | PFENPVAFZTUOOM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 12 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Phenyl 3-oxobutanoate (CAS 6864-62-6), with molecular formula C10H10O3 and molecular weight 178.06 g/mol. IUPAC: phenyl 3-oxobutanoate.
Chemical Property Profile of Phenyl 3-oxobutanoate
Property Insights of Phenyl 3-oxobutanoate
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Phenyl 3-oxobutanoate. With a topological polar surface area (TPSA) of 43.4 Ų, Phenyl 3-oxobutanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Phenyl 3-oxobutanoate 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 Phenyl 3-oxobutanoate?
The CAS number of Phenyl 3-oxobutanoate is 6864-62-6.
What is the molecular formula of Phenyl 3-oxobutanoate?
The molecular formula of Phenyl 3-oxobutanoate is C10H10O3.
What is the molecular weight of Phenyl 3-oxobutanoate?
The molecular weight of Phenyl 3-oxobutanoate is 178.06 g/mol.
Where can I buy Phenyl 3-oxobutanoate?
You can request a quote for Phenyl 3-oxobutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Phenyl 3-oxobutanoate?
Yes, KEHONG BIO provides custom synthesis services for Phenyl 3-oxobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.