Isooctanoic acid, methyl ester
TL;DR: Isooctanoic acid, methyl ester (CAS 90453-99-9) 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.
methyl 6-methylheptanoate
Also Known As: methyl 6-methylheptanoate, Methyl isooctanoate, methylisooctanoate, Methyl 6-methyl heptanoate, 6-Methylheptanoic acid methyl ester
| Molecular Formula | C9H18O2 |
|---|---|
| Molecular Weight | 158.13 g/mol |
| LogP | 3.3 |
| 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 | 108.0 |
Chemical Identifiers
| CAS Number | 90453-99-9 |
|---|---|
| SMILES | CC(C)CCCCC(=O)OC |
| InChIKey | QIYDQYBDGDYJKD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isooctanoic acid, methyl ester (CAS 90453-99-9), with molecular formula C9H18O2 and molecular weight 158.13 g/mol. IUPAC: methyl 6-methylheptanoate.
Chemical Property Profile of Isooctanoic acid, methyl ester
Property Insights of Isooctanoic acid, methyl ester
The XLogP value of 3.3 indicates that Isooctanoic acid, methyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Isooctanoic acid, methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isooctanoic acid, methyl ester 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 Isooctanoic acid, methyl ester?
The CAS number of Isooctanoic acid, methyl ester is 90453-99-9.
What is the molecular formula of Isooctanoic acid, methyl ester?
The molecular formula of Isooctanoic acid, methyl ester is C9H18O2.
What is the molecular weight of Isooctanoic acid, methyl ester?
The molecular weight of Isooctanoic acid, methyl ester is 158.13 g/mol.
Where can I buy Isooctanoic acid, methyl ester?
You can request a quote for Isooctanoic acid, methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isooctanoic acid, methyl ester?
Yes, KEHONG BIO provides custom synthesis services for Isooctanoic acid, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.