辛酸异戊酯
TL;DR: 辛酸异戊酯 (CAS 2035-99-6) 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.
辛酸异戊酯
3-methylbutyl octanoate
Also Known As: Isopentyl octanoate, Isoamyl octanoate, Isoamyl caprylate, 3-METHYLBUTYL OCTANOATE, Octanoic acid, 3-methylbutyl 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 | 153.0 |
| Boiling Point | 267.00 to 268.00 °C. @ 760.00 mm Hg |
| Density | 0.855-0.861 |
| Solubility | Slightly soluble in propylene glycol, insoluble in glycerol and water |
| Refractive Index | 1.425-1.429 |
Chemical Identifiers
| CAS Number | 2035-99-6 |
|---|---|
| SMILES | CCCCCCCC(=O)OCCC(C)C |
| InChIKey | XKWSWANXMRXDES-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
辛酸异戊酯 (CAS 2035-99-6), with molecular formula C13H26O2 and molecular weight 214.19 g/mol. IUPAC: 3-methylbutyl octanoate.
Chemical Property Profile of 辛酸异戊酯
Property Insights of 辛酸异戊酯
The XLogP value of 4.8 indicates that 辛酸异戊酯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 辛酸异戊酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 辛酸异戊酯 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 辛酸异戊酯?
The CAS number of 辛酸异戊酯 is 2035-99-6.
What is the molecular formula of 辛酸异戊酯?
The molecular formula of 辛酸异戊酯 is C13H26O2.
What is the molecular weight of 辛酸异戊酯?
The molecular weight of 辛酸异戊酯 is 214.19 g/mol.
Where can I buy 辛酸异戊酯?
You can request a quote for 辛酸异戊酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 辛酸异戊酯?
Yes, KEHONG BIO provides custom synthesis services for 辛酸异戊酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.