Sec-butyl octanoate
TL;DR: Sec-butyl octanoate (CAS 5458-61-7) is a chemical compound with molecular formula C12H24O2 and molecular weight 200.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butan-2-yl octanoate
Also Known As: Sec-butyl octanoate, butan-2-yl octanoate, 2-butyl octanoate, sec-butyl caprylate, butan-2-yloctanoate
| Molecular Formula | C12H24O2 |
|---|---|
| Molecular Weight | 200.18 g/mol |
| LogP | 4.4 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 9 |
| Exact Mass | 200.17763 |
| Heavy Atoms | 14 |
| Complexity | 143.0 |
Chemical Identifiers
| CAS Number | 5458-61-7 |
|---|---|
| SMILES | CCCCCCCC(=O)OC(C)CC |
| InChIKey | YLQZZVGQNWNEFP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Sec-butyl octanoate (CAS 5458-61-7), with molecular formula C12H24O2 and molecular weight 200.18 g/mol. IUPAC: butan-2-yl octanoate.
Chemical Property Profile of Sec-butyl octanoate
Property Insights of Sec-butyl octanoate
The XLogP value of 4.4 indicates that Sec-butyl octanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Sec-butyl octanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Sec-butyl octanoate 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 Sec-butyl octanoate?
The CAS number of Sec-butyl octanoate is 5458-61-7.
What is the molecular formula of Sec-butyl octanoate?
The molecular formula of Sec-butyl octanoate is C12H24O2.
What is the molecular weight of Sec-butyl octanoate?
The molecular weight of Sec-butyl octanoate is 200.18 g/mol.
Where can I buy Sec-butyl octanoate?
You can request a quote for Sec-butyl octanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Sec-butyl octanoate?
Yes, KEHONG BIO provides custom synthesis services for Sec-butyl octanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.