异壬酸甲酯
TL;DR: 异壬酸甲酯 (CAS 5129-53-3) is a chemical compound with molecular formula C10H20O2 and molecular weight 172.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
异壬酸甲酯
methyl 7-methyloctanoate
Also Known As: methyl 7-methyloctanoate, Iso-eugenol, methylisononanoate, METHYL ISONONANOATE, Methyl 2-methyloctanoate
| Molecular Formula | C10H20O2 |
|---|---|
| Molecular Weight | 172.15 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 172.14633 |
| Heavy Atoms | 12 |
| Complexity | 119.0 |
Chemical Identifiers
| CAS Number | 5129-53-3 |
|---|---|
| SMILES | CC(C)CCCCCC(=O)OC |
| InChIKey | IEHIOXQFWRLVGR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
异壬酸甲酯 (CAS 5129-53-3), with molecular formula C10H20O2 and molecular weight 172.15 g/mol. IUPAC: methyl 7-methyloctanoate.
Chemical Property Profile of 异壬酸甲酯
Property Insights of 异壬酸甲酯
The XLogP value of 3.8 indicates that 异壬酸甲酯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 异壬酸甲酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 异壬酸甲酯 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 异壬酸甲酯?
The CAS number of 异壬酸甲酯 is 5129-53-3.
What is the molecular formula of 异壬酸甲酯?
The molecular formula of 异壬酸甲酯 is C10H20O2.
What is the molecular weight of 异壬酸甲酯?
The molecular weight of 异壬酸甲酯 is 172.15 g/mol.
Where can I buy 异壬酸甲酯?
You can request a quote for 异壬酸甲酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 异壬酸甲酯?
Yes, KEHONG BIO provides custom synthesis services for 异壬酸甲酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.