Butanoic acid, 3-oxo-, 1-phenylethyl ester
TL;DR: Butanoic acid, 3-oxo-, 1-phenylethyl ester (CAS 40552-84-9) is a chemical compound with molecular formula C12H14O3 and molecular weight 206.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-phenylethyl 3-oxobutanoate
Also Known As: 1-Phenylethyl acetoacetate, 1-PHENYLETHYL 3-OXOBUTANOATE, alpha-Methylbenzyl acetoacetate, 1-phenylethylacetoacetate, alpha-Phenylacetessigester
| Molecular Formula | C12H14O3 |
|---|---|
| Molecular Weight | 206.09 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 206.0943 |
| Heavy Atoms | 15 |
| Complexity | 229.0 |
Chemical Identifiers
| CAS Number | 40552-84-9 |
|---|---|
| SMILES | CC(C1=CC=CC=C1)OC(=O)CC(=O)C |
| InChIKey | GSBJXOIVIOYPOW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Butanoic acid, 3-oxo-, 1-phenylethyl ester (CAS 40552-84-9), with molecular formula C12H14O3 and molecular weight 206.09 g/mol. IUPAC: 1-phenylethyl 3-oxobutanoate.
Chemical Property Profile of Butanoic acid, 3-oxo-, 1-phenylethyl ester
Property Insights of Butanoic acid, 3-oxo-, 1-phenylethyl ester
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butanoic acid, 3-oxo-, 1-phenylethyl ester. With a topological polar surface area (TPSA) of 43.4 Ų, Butanoic acid, 3-oxo-, 1-phenylethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butanoic acid, 3-oxo-, 1-phenylethyl ester 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 Butanoic acid, 3-oxo-, 1-phenylethyl ester?
The CAS number of Butanoic acid, 3-oxo-, 1-phenylethyl ester is 40552-84-9.
What is the molecular formula of Butanoic acid, 3-oxo-, 1-phenylethyl ester?
The molecular formula of Butanoic acid, 3-oxo-, 1-phenylethyl ester is C12H14O3.
What is the molecular weight of Butanoic acid, 3-oxo-, 1-phenylethyl ester?
The molecular weight of Butanoic acid, 3-oxo-, 1-phenylethyl ester is 206.09 g/mol.
Where can I buy Butanoic acid, 3-oxo-, 1-phenylethyl ester?
You can request a quote for Butanoic acid, 3-oxo-, 1-phenylethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butanoic acid, 3-oxo-, 1-phenylethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Butanoic acid, 3-oxo-, 1-phenylethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.