1-Methylheptyl pentanoate
TL;DR: 1-Methylheptyl pentanoate (CAS 81824-06-8) is a chemical compound with molecular formula C13H26O2 and molecular weight 214.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
octan-2-yl pentanoate
Also Known As: 1-Methylheptyl pentanoate, octan-2-yl pentanoate, Pentanoic acid, 2-octyl ester, 1-Methylheptyl pentanoate #, Pentanoic acid,1-methylheptyl ester
| Molecular Formula | C13H26O2 |
|---|---|
| Molecular Weight | 214.19 g/mol |
| LogP | 4.8 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 10 |
| Exact Mass | 214.19328 |
| Heavy Atoms | 15 |
| Complexity | 155.0 |
Chemical Identifiers
| CAS Number | 81824-06-8 |
|---|---|
| SMILES | CCCCCCC(C)OC(=O)CCCC |
| InChIKey | QLUDFRTWDGSCRJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Methylheptyl pentanoate (CAS 81824-06-8), with molecular formula C13H26O2 and molecular weight 214.19 g/mol. IUPAC: octan-2-yl pentanoate.
Chemical Property Profile of 1-Methylheptyl pentanoate
Property Insights of 1-Methylheptyl pentanoate
The XLogP value of 4.8 indicates that 1-Methylheptyl pentanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 1-Methylheptyl pentanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Methylheptyl pentanoate 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 1-Methylheptyl pentanoate?
The CAS number of 1-Methylheptyl pentanoate is 81824-06-8.
What is the molecular formula of 1-Methylheptyl pentanoate?
The molecular formula of 1-Methylheptyl pentanoate is C13H26O2.
What is the molecular weight of 1-Methylheptyl pentanoate?
The molecular weight of 1-Methylheptyl pentanoate is 214.19 g/mol.
Where can I buy 1-Methylheptyl pentanoate?
You can request a quote for 1-Methylheptyl pentanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Methylheptyl pentanoate?
Yes, KEHONG BIO provides custom synthesis services for 1-Methylheptyl pentanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.