Octyl isobutyrate
TL;DR: Octyl isobutyrate (CAS 109-15-9) is a chemical compound with molecular formula C12H24O2 and molecular weight 200.17763 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
octyl 2-methylpropanoate
Also Known As: Octyl isobutyrate, Octyl 2-methylpropanoate, Caprylyl isobutyrate, n-Octyl isobutyrate, Octyl isobutanoate
Application Areas
Top 5 of 14 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C12H24O2 |
| Molecular Weight | 200.17763 g/mol |
| XLogP | 4.5 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 9 |
| Exact Mass | 200.17763 Da |
| Heavy Atoms | 14 |
| Complexity | 141.0 |
| Boiling Point | 236.00 to 238.00 °C. @ 760.00 mm Hg |
| Density | 0.853-0.858 |
| Refractive Index | 1.420-1.425 |
| Solubility | very slightly |
| SMILES | CCCCCCCCOC(=O)C(C)C |
| InChIKey | PQCYCHFQWMNQRJ-UHFFFAOYSA-N |
Chemical Property Profile of Octyl isobutyrate
Property Insights of Octyl isobutyrate
The XLogP value of 4.5 indicates that Octyl isobutyrate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Octyl isobutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Octyl isobutyrate 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
What is the CAS number of Octyl isobutyrate?
The CAS number of Octyl isobutyrate is 109-15-9.
What is the molecular formula of Octyl isobutyrate?
The molecular formula of Octyl isobutyrate is C12H24O2.
What is the molecular weight of Octyl isobutyrate?
The molecular weight of Octyl isobutyrate is 200.17763 g/mol.
Where can I buy Octyl isobutyrate?
You can request a quote for Octyl isobutyrate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Octyl isobutyrate?
Yes, CoreyChem provides custom synthesis services for Octyl isobutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.