乙酰乙酸辛酯
TL;DR: 乙酰乙酸辛酯 (CAS 16436-00-3) is a chemical compound with molecular formula C12H22O3 and molecular weight 214.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
乙酰乙酸辛酯
octyl 3-oxobutanoate
Also Known As: octyl 3-oxobutanoate, Octyl acetoacetate, n-Octyl Acetoacetate, Acetoacetic Acid n-Octyl Ester, Acetessigsaureoctylester
| Molecular Formula | C12H22O3 |
|---|---|
| Molecular Weight | 214.16 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 10 |
| Exact Mass | 214.15689 |
| Heavy Atoms | 15 |
| Complexity | 187.0 |
Chemical Identifiers
| CAS Number | 16436-00-3 |
|---|---|
| SMILES | CCCCCCCCOC(=O)CC(=O)C |
| InChIKey | IKYDDBGYKFPTGF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
乙酰乙酸辛酯 (CAS 16436-00-3), with molecular formula C12H22O3 and molecular weight 214.16 g/mol. IUPAC: octyl 3-oxobutanoate.
Chemical Property Profile of 乙酰乙酸辛酯
Property Insights of 乙酰乙酸辛酯
The XLogP value of 3.3 indicates that 乙酰乙酸辛酯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 43.4 Ų, 乙酰乙酸辛酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 乙酰乙酸辛酯 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 乙酰乙酸辛酯?
The CAS number of 乙酰乙酸辛酯 is 16436-00-3.
What is the molecular formula of 乙酰乙酸辛酯?
The molecular formula of 乙酰乙酸辛酯 is C12H22O3.
What is the molecular weight of 乙酰乙酸辛酯?
The molecular weight of 乙酰乙酸辛酯 is 214.16 g/mol.
Where can I buy 乙酰乙酸辛酯?
You can request a quote for 乙酰乙酸辛酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 乙酰乙酸辛酯?
Yes, KEHONG BIO provides custom synthesis services for 乙酰乙酸辛酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.