2-Ketobutyric acid methyl ester
TL;DR: 2-Ketobutyric acid methyl ester (CAS 3952-66-7) is a chemical compound with molecular formula C5H8O3 and molecular weight 116.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-oxobutanoate
Also Known As: Methyl 2-oxobutanoate, Methyl 2-oxobutyrate, Methyl2-Oxobutanoate, 2-oxoButanoic acid methyl ester, Dimethylpyruvic acid
| Molecular Formula | C5H8O3 |
|---|---|
| Molecular Weight | 116.05 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 116.04734 |
| Heavy Atoms | 8 |
| Complexity | 106.0 |
Chemical Identifiers
| CAS Number | 3952-66-7 |
|---|---|
| SMILES | CCC(=O)C(=O)OC |
| InChIKey | XPIWVCAMONZQCP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 13 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Ketobutyric acid methyl ester (CAS 3952-66-7), with molecular formula C5H8O3 and molecular weight 116.05 g/mol. IUPAC: methyl 2-oxobutanoate.
Chemical Property Profile of 2-Ketobutyric acid methyl ester
Property Insights of 2-Ketobutyric acid methyl ester
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Ketobutyric acid methyl ester. With a topological polar surface area (TPSA) of 43.4 Ų, 2-Ketobutyric acid methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Ketobutyric acid methyl 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 2-Ketobutyric acid methyl ester?
The CAS number of 2-Ketobutyric acid methyl ester is 3952-66-7.
What is the molecular formula of 2-Ketobutyric acid methyl ester?
The molecular formula of 2-Ketobutyric acid methyl ester is C5H8O3.
What is the molecular weight of 2-Ketobutyric acid methyl ester?
The molecular weight of 2-Ketobutyric acid methyl ester is 116.05 g/mol.
Where can I buy 2-Ketobutyric acid methyl ester?
You can request a quote for 2-Ketobutyric acid methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Ketobutyric acid methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 2-Ketobutyric acid methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.