Ethyl 3-oxohexanoate
TL;DR: Ethyl 3-oxohexanoate (CAS 37456-31-8) is a chemical compound with molecular formula C8H14O3 and molecular weight 158.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-oxohexanoate
Also Known As: Ethyl 3-oxohexanoate, Ethyl butyrylacetate, Ethyl butyroacetate, Ethyl 3-Ketohexanoate, ethylbutyrylacetate
| Molecular Formula | C8H14O3 |
|---|---|
| Molecular Weight | 158.09 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 158.0943 |
| Heavy Atoms | 11 |
| Complexity | 140.0 |
Chemical Identifiers
| CAS Number | 37456-31-8 |
|---|---|
| SMILES | CCCC(=O)CC(=O)OCC |
| InChIKey | KQWWVLVLVYYYDT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 16 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 3-oxohexanoate (CAS 37456-31-8), with molecular formula C8H14O3 and molecular weight 158.09 g/mol. IUPAC: ethyl 3-oxohexanoate.
Chemical Property Profile of Ethyl 3-oxohexanoate
Property Insights of Ethyl 3-oxohexanoate
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 3-oxohexanoate. With a topological polar surface area (TPSA) of 43.4 Ų, Ethyl 3-oxohexanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 3-oxohexanoate 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 Ethyl 3-oxohexanoate?
The CAS number of Ethyl 3-oxohexanoate is 37456-31-8.
What is the molecular formula of Ethyl 3-oxohexanoate?
The molecular formula of Ethyl 3-oxohexanoate is C8H14O3.
What is the molecular weight of Ethyl 3-oxohexanoate?
The molecular weight of Ethyl 3-oxohexanoate is 158.09 g/mol.
Where can I buy Ethyl 3-oxohexanoate?
You can request a quote for Ethyl 3-oxohexanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 3-oxohexanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3-oxohexanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.