Octyl-4-chloroacetoacetate
TL;DR: Octyl-4-chloroacetoacetate (CAS 5359-53-5) is a chemical compound with molecular formula C12H21ClO3 and molecular weight 248.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
octyl 4-chloro-3-oxobutanoate
Also Known As: Octyl-4-chloroacetoacetate, octyl 4-chloro-3-oxobutanoate, n-Octyl 4-chloroacetoacetate, 4-OCA, Butanoic acid, 4-chloro-3-oxo-, octyl ester
| Molecular Formula | C12H21ClO3 |
|---|---|
| Molecular Weight | 248.12 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 11 |
| Exact Mass | 248.11792 |
| Heavy Atoms | 16 |
| Complexity | 204.0 |
Chemical Identifiers
| CAS Number | 5359-53-5 |
|---|---|
| SMILES | CCCCCCCCOC(=O)CC(=O)CCl |
| InChIKey | QVBGSRKQOYZMLR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Octyl-4-chloroacetoacetate (CAS 5359-53-5), with molecular formula C12H21ClO3 and molecular weight 248.12 g/mol. IUPAC: octyl 4-chloro-3-oxobutanoate.
Chemical Property Profile of Octyl-4-chloroacetoacetate
Property Insights of Octyl-4-chloroacetoacetate
The XLogP value of 4.0 indicates that Octyl-4-chloroacetoacetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 43.4 Ų, Octyl-4-chloroacetoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Octyl-4-chloroacetoacetate 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 Octyl-4-chloroacetoacetate?
The CAS number of Octyl-4-chloroacetoacetate is 5359-53-5.
What is the molecular formula of Octyl-4-chloroacetoacetate?
The molecular formula of Octyl-4-chloroacetoacetate is C12H21ClO3.
What is the molecular weight of Octyl-4-chloroacetoacetate?
The molecular weight of Octyl-4-chloroacetoacetate is 248.12 g/mol.
Where can I buy Octyl-4-chloroacetoacetate?
You can request a quote for Octyl-4-chloroacetoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Octyl-4-chloroacetoacetate?
Yes, KEHONG BIO provides custom synthesis services for Octyl-4-chloroacetoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.