3-羟基庚基乙酸酯
TL;DR: 3-羟基庚基乙酸酯 (CAS 39920-56-4) is a chemical compound with molecular formula C9H18O3 and molecular weight 174.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-羟基庚基乙酸酯
3-hydroxyheptyl acetate
Also Known As: 3-hydroxyheptyl acetate, 3-hydroxyheptylacetate, Acetic acid, 3-heptanol ester, 1-Ethylamylester kyseliny octove, 1,3-Heptanediol 1-acetate
| Molecular Formula | C9H18O3 |
|---|---|
| Molecular Weight | 174.13 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 174.1256 |
| Heavy Atoms | 12 |
| Complexity | 123.0 |
Chemical Identifiers
| CAS Number | 39920-56-4 |
|---|---|
| SMILES | CCCCC(CCOC(=O)C)O |
| InChIKey | WFLFWEJJPIIYBD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-羟基庚基乙酸酯 (CAS 39920-56-4), with molecular formula C9H18O3 and molecular weight 174.13 g/mol. IUPAC: 3-hydroxyheptyl acetate.
Chemical Property Profile of 3-羟基庚基乙酸酯
Property Insights of 3-羟基庚基乙酸酯
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-羟基庚基乙酸酯. With a topological polar surface area (TPSA) of 46.5 Ų, 3-羟基庚基乙酸酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-羟基庚基乙酸酯 has 1 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 3-羟基庚基乙酸酯?
The CAS number of 3-羟基庚基乙酸酯 is 39920-56-4.
What is the molecular formula of 3-羟基庚基乙酸酯?
The molecular formula of 3-羟基庚基乙酸酯 is C9H18O3.
What is the molecular weight of 3-羟基庚基乙酸酯?
The molecular weight of 3-羟基庚基乙酸酯 is 174.13 g/mol.
Where can I buy 3-羟基庚基乙酸酯?
You can request a quote for 3-羟基庚基乙酸酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-羟基庚基乙酸酯?
Yes, KEHONG BIO provides custom synthesis services for 3-羟基庚基乙酸酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.