Hexanoic acid, 2-ethyl-3-oxo-, methyl ester
TL;DR: Hexanoic acid, 2-ethyl-3-oxo-, methyl ester (CAS 68039-27-0) is a chemical compound with molecular formula C9H16O3 and molecular weight 172.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-ethyl-3-oxohexanoate
Also Known As: Methyl 2-ethyl-3-oxohexanoate, Methyl2-ethyl-3-oxohexanoate, methyl 2-ethyl-3-oxo-hexanoate, 2-Ethyl-3-oxohexanoic acid, methyl ester, Hexanoic acid, 2-ethyl-3-oxo-, methyl ester
| Molecular Formula | C9H16O3 |
|---|---|
| Molecular Weight | 172.11 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 172.10994 |
| Heavy Atoms | 12 |
| Complexity | 163.0 |
Chemical Identifiers
| CAS Number | 68039-27-0 |
|---|---|
| SMILES | CCCC(=O)C(CC)C(=O)OC |
| InChIKey | BCOAUCOBZITYQI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Hexanoic acid, 2-ethyl-3-oxo-, methyl ester (CAS 68039-27-0), with molecular formula C9H16O3 and molecular weight 172.11 g/mol. IUPAC: methyl 2-ethyl-3-oxohexanoate.
Chemical Property Profile of Hexanoic acid, 2-ethyl-3-oxo-, methyl ester
Property Insights of Hexanoic acid, 2-ethyl-3-oxo-, methyl ester
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Hexanoic acid, 2-ethyl-3-oxo-, methyl ester. With a topological polar surface area (TPSA) of 43.4 Ų, Hexanoic acid, 2-ethyl-3-oxo-, methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Hexanoic acid, 2-ethyl-3-oxo-, 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 Hexanoic acid, 2-ethyl-3-oxo-, methyl ester?
The CAS number of Hexanoic acid, 2-ethyl-3-oxo-, methyl ester is 68039-27-0.
What is the molecular formula of Hexanoic acid, 2-ethyl-3-oxo-, methyl ester?
The molecular formula of Hexanoic acid, 2-ethyl-3-oxo-, methyl ester is C9H16O3.
What is the molecular weight of Hexanoic acid, 2-ethyl-3-oxo-, methyl ester?
The molecular weight of Hexanoic acid, 2-ethyl-3-oxo-, methyl ester is 172.11 g/mol.
Where can I buy Hexanoic acid, 2-ethyl-3-oxo-, methyl ester?
You can request a quote for Hexanoic acid, 2-ethyl-3-oxo-, methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Hexanoic acid, 2-ethyl-3-oxo-, methyl ester?
Yes, KEHONG BIO provides custom synthesis services for Hexanoic acid, 2-ethyl-3-oxo-, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.