3-Octyl butyrate
TL;DR: 3-Octyl butyrate (CAS 20286-45-7) 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.
octan-3-yl butanoate
Also Known As: 3-octyl butyrate, octan-3-yl butanoate, 1-Ethylhexyl butyrate, 1-ethylhexyl butanoate, ethylhexyl butyrate
| Molecular Formula | C12H24O2 |
|---|---|
| Molecular Weight | 200.18 g/mol |
| LogP | 4.2 |
| 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 |
| Boiling Point | 210.00 °C. @ 760.00 mm Hg |
| Density | 0.858-0.863 (20°) |
| Solubility | Practically insoluble or insoluble in water; soluble in fats and oils |
| Refractive Index | 1.420-1.425 |
Chemical Identifiers
| CAS Number | 20286-45-7 |
|---|---|
| SMILES | CCCCCC(CC)OC(=O)CCC |
| InChIKey | USSKZVIXWTWCGK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Octyl butyrate (CAS 20286-45-7), with molecular formula C12H24O2 and molecular weight 200.18 g/mol. IUPAC: octan-3-yl butanoate.
Chemical Property Profile of 3-Octyl butyrate
Property Insights of 3-Octyl butyrate
The XLogP value of 4.2 indicates that 3-Octyl butyrate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 3-Octyl butyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Octyl butyrate 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 3-Octyl butyrate?
The CAS number of 3-Octyl butyrate is 20286-45-7.
What is the molecular formula of 3-Octyl butyrate?
The molecular formula of 3-Octyl butyrate is C12H24O2.
What is the molecular weight of 3-Octyl butyrate?
The molecular weight of 3-Octyl butyrate is 200.18 g/mol.
Where can I buy 3-Octyl butyrate?
You can request a quote for 3-Octyl butyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Octyl butyrate?
Yes, KEHONG BIO provides custom synthesis services for 3-Octyl butyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.