3-Hydroxybutyl octanoate
TL;DR: 3-Hydroxybutyl octanoate (CAS 42459-20-1) is a chemical compound with molecular formula C12H24O3 and molecular weight 216.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-hydroxybutyl octanoate
Also Known As: 3-hydroxybutyl octanoate, 1,3-Butanediol monooctanoate, 3-Hydroxybutyl caprylate, 1,3-Butanediol 1-monooctanoate, Octanoic acid, 3-hydroxybutyl ester
| Molecular Formula | C12H24O3 |
|---|---|
| Molecular Weight | 216.17 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 10 |
| Exact Mass | 216.17255 |
| Heavy Atoms | 15 |
| Complexity | 157.0 |
Chemical Identifiers
| CAS Number | 42459-20-1 |
|---|---|
| SMILES | CCCCCCCC(=O)OCCC(C)O |
| InChIKey | WLHXECFTKMDOJD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Hydroxybutyl octanoate (CAS 42459-20-1), with molecular formula C12H24O3 and molecular weight 216.17 g/mol. IUPAC: 3-hydroxybutyl octanoate.
Chemical Property Profile of 3-Hydroxybutyl octanoate
Property Insights of 3-Hydroxybutyl octanoate
The XLogP value of 3.2 indicates that 3-Hydroxybutyl octanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 46.5 Ų, 3-Hydroxybutyl octanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Hydroxybutyl octanoate has 1 hydrogen bond donor(s) and 3 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 3-Hydroxybutyl octanoate?
The CAS number of 3-Hydroxybutyl octanoate is 42459-20-1.
What is the molecular formula of 3-Hydroxybutyl octanoate?
The molecular formula of 3-Hydroxybutyl octanoate is C12H24O3.
What is the molecular weight of 3-Hydroxybutyl octanoate?
The molecular weight of 3-Hydroxybutyl octanoate is 216.17 g/mol.
Where can I buy 3-Hydroxybutyl octanoate?
You can request a quote for 3-Hydroxybutyl octanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Hydroxybutyl octanoate?
Yes, KEHONG BIO provides custom synthesis services for 3-Hydroxybutyl octanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.