Hexyl Octanoate
TL;DR: Hexyl Octanoate (CAS 1117-55-1) is a chemical compound with molecular formula C14H28O2 and molecular weight 228.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
hexyl octanoate
Also Known As: Hexyl octanoate, Hexyl caprylate, Hexyl octylate, n-Hexyl caprylate, OCTANOIC ACID, HEXYL ESTER
| Molecular Formula | C14H28O2 |
|---|---|
| Molecular Weight | 228.21 g/mol |
| LogP | 5.3 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 12 |
| Exact Mass | 228.20892 |
| Heavy Atoms | 16 |
| Complexity | 155.0 |
| Melting Point | -31 °C |
| Density | 0.857-0.864(d20/4) |
| Solubility | soluble in alcohol; insoluble in water |
| Refractive Index | 1.428-1.433 |
Chemical Identifiers
| CAS Number | 1117-55-1 |
|---|---|
| SMILES | CCCCCCCC(=O)OCCCCCC |
| InChIKey | PBGWNXWNCSSXCO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Hexyl Octanoate (CAS 1117-55-1), with molecular formula C14H28O2 and molecular weight 228.21 g/mol. IUPAC: hexyl octanoate.
Chemical Property Profile of Hexyl Octanoate
Property Insights of Hexyl Octanoate
The XLogP value of 5.3 indicates that Hexyl 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, Hexyl Octanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Hexyl Octanoate has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Hexyl Octanoate?
The CAS number of Hexyl Octanoate is 1117-55-1.
What is the molecular formula of Hexyl Octanoate?
The molecular formula of Hexyl Octanoate is C14H28O2.
What is the molecular weight of Hexyl Octanoate?
The molecular weight of Hexyl Octanoate is 228.21 g/mol.
Where can I buy Hexyl Octanoate?
You can request a quote for Hexyl Octanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Hexyl Octanoate?
Yes, KEHONG BIO provides custom synthesis services for Hexyl Octanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.