Methyl 4-oxobutyrate
TL;DR: Methyl 4-oxobutyrate (CAS 13865-19-5) 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 4-oxobutanoate
Also Known As: Methyl 4-oxobutanoate, Methyl 4-oxobutyrate, 4-OXOBUTANOIC ACID METHYL ESTER, methyl-4-oxobutanoate, 4-oxo-butyric acid methyl ester
| 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 | 4 |
| Exact Mass | 116.04734 |
| Heavy Atoms | 8 |
| Complexity | 87.0 |
Chemical Identifiers
| CAS Number | 13865-19-5 |
|---|---|
| SMILES | COC(=O)CCC=O |
| InChIKey | DLZVZNAPRCRXEG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 4-oxobutyrate (CAS 13865-19-5), with molecular formula C5H8O3 and molecular weight 116.05 g/mol. IUPAC: methyl 4-oxobutanoate.
Chemical Property Profile of Methyl 4-oxobutyrate
Property Insights of Methyl 4-oxobutyrate
The XLogP value of -0.5 indicates that Methyl 4-oxobutyrate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 43.4 Ų, Methyl 4-oxobutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 4-oxobutyrate 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 Methyl 4-oxobutyrate?
The CAS number of Methyl 4-oxobutyrate is 13865-19-5.
What is the molecular formula of Methyl 4-oxobutyrate?
The molecular formula of Methyl 4-oxobutyrate is C5H8O3.
What is the molecular weight of Methyl 4-oxobutyrate?
The molecular weight of Methyl 4-oxobutyrate is 116.05 g/mol.
Where can I buy Methyl 4-oxobutyrate?
You can request a quote for Methyl 4-oxobutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-oxobutyrate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-oxobutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.