Hexyl acetoacetate
TL;DR: Hexyl acetoacetate (CAS 13562-84-0) is a chemical compound with molecular formula C10H18O3 and molecular weight 186.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
hexyl 3-oxobutanoate
Also Known As: Hexyl acetoacetate, Hexyl 3-oxobutanoate, Acetoacetic Acid Hexyl Ester, Hexyl 3-ketobutyrate, DisperseRed1
| Molecular Formula | C10H18O3 |
|---|---|
| Molecular Weight | 186.13 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 8 |
| Exact Mass | 186.1256 |
| Heavy Atoms | 13 |
| Complexity | 164.0 |
Chemical Identifiers
| CAS Number | 13562-84-0 |
|---|---|
| SMILES | CCCCCCOC(=O)CC(=O)C |
| InChIKey | QNZLAXONNWOLJY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Hexyl acetoacetate (CAS 13562-84-0), with molecular formula C10H18O3 and molecular weight 186.13 g/mol. IUPAC: hexyl 3-oxobutanoate.
Chemical Property Profile of Hexyl acetoacetate
Property Insights of Hexyl acetoacetate
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Hexyl acetoacetate. With a topological polar surface area (TPSA) of 43.4 Ų, Hexyl acetoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Hexyl acetoacetate 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 Hexyl acetoacetate?
The CAS number of Hexyl acetoacetate is 13562-84-0.
What is the molecular formula of Hexyl acetoacetate?
The molecular formula of Hexyl acetoacetate is C10H18O3.
What is the molecular weight of Hexyl acetoacetate?
The molecular weight of Hexyl acetoacetate is 186.13 g/mol.
Where can I buy Hexyl acetoacetate?
You can request a quote for Hexyl acetoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Hexyl acetoacetate?
Yes, KEHONG BIO provides custom synthesis services for Hexyl acetoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.