4-甲基己酸乙酯
TL;DR: 4-甲基己酸乙酯 (CAS 1561-10-0) is a chemical compound with molecular formula C9H18O2 and molecular weight 158.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-甲基己酸乙酯
ethyl 4-methylhexanoate
Also Known As: Ethyl 4-methylhexanoate, Hexanoic acid, 4-methyl-, ethyl ester, ethyl (S)-4-methylhexanoate, 4-Methylhexanoic acid ethyl ester, 4-methyl-hexanoic acid ethyl ester
| Molecular Formula | C9H18O2 |
|---|---|
| Molecular Weight | 158.13 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 158.13068 |
| Heavy Atoms | 11 |
| Complexity | 110.0 |
Chemical Identifiers
| CAS Number | 1561-10-0 |
|---|---|
| SMILES | CCC(C)CCC(=O)OCC |
| InChIKey | XLBBXJVJKKWJTQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-甲基己酸乙酯 (CAS 1561-10-0), with molecular formula C9H18O2 and molecular weight 158.13 g/mol. IUPAC: ethyl 4-methylhexanoate.
Chemical Property Profile of 4-甲基己酸乙酯
Property Insights of 4-甲基己酸乙酯
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-甲基己酸乙酯. With a topological polar surface area (TPSA) of 26.3 Ų, 4-甲基己酸乙酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-甲基己酸乙酯 has 0 hydrogen bond donor(s) and 2 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 4-甲基己酸乙酯?
The CAS number of 4-甲基己酸乙酯 is 1561-10-0.
What is the molecular formula of 4-甲基己酸乙酯?
The molecular formula of 4-甲基己酸乙酯 is C9H18O2.
What is the molecular weight of 4-甲基己酸乙酯?
The molecular weight of 4-甲基己酸乙酯 is 158.13 g/mol.
Where can I buy 4-甲基己酸乙酯?
You can request a quote for 4-甲基己酸乙酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-甲基己酸乙酯?
Yes, KEHONG BIO provides custom synthesis services for 4-甲基己酸乙酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.