Isopropyl hexanoate
TL;DR: Isopropyl hexanoate (CAS 2311-46-8) 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.
propan-2-yl hexanoate
Also Known As: ISOPROPYL HEXANOATE, Isopropyl caproate, n-Caproic acid isopropyl ester, propan-2-yl hexanoate, Isopropyl hexylate
| Molecular Formula | C9H18O2 |
|---|---|
| Molecular Weight | 158.13 g/mol |
| LogP | 2.8 |
| 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 |
| Boiling Point | 172.00 to 173.00 °C. @ 760.00 mm Hg |
| Density | 0.854-0.860 (20°) |
| Solubility | almost insoluble in water; soluble in alcohol |
| Refractive Index | 1.405 |
Chemical Identifiers
| CAS Number | 2311-46-8 |
|---|---|
| SMILES | CCCCCC(=O)OC(C)C |
| InChIKey | JSHDAORXSNJOBA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 18 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isopropyl hexanoate (CAS 2311-46-8), with molecular formula C9H18O2 and molecular weight 158.13 g/mol. IUPAC: propan-2-yl hexanoate.
Chemical Property Profile of Isopropyl hexanoate
Property Insights of Isopropyl hexanoate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isopropyl hexanoate. With a topological polar surface area (TPSA) of 26.3 Ų, Isopropyl hexanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isopropyl hexanoate 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 Isopropyl hexanoate?
The CAS number of Isopropyl hexanoate is 2311-46-8.
What is the molecular formula of Isopropyl hexanoate?
The molecular formula of Isopropyl hexanoate is C9H18O2.
What is the molecular weight of Isopropyl hexanoate?
The molecular weight of Isopropyl hexanoate is 158.13 g/mol.
Where can I buy Isopropyl hexanoate?
You can request a quote for Isopropyl hexanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isopropyl hexanoate?
Yes, KEHONG BIO provides custom synthesis services for Isopropyl hexanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.