Isobutyl hexanoate
TL;DR: Isobutyl hexanoate (CAS 105-79-3) is a chemical compound with molecular formula C10H20O2 and molecular weight 172.14633 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-methylpropyl hexanoate
Also Known As: Isobutyl hexanoate, Isobutyl caproate, 2-METHYLPROPYL HEXANOATE, Hexanoic acid, 2-methylpropyl ester, Hexanoic acid, isobutyl ester
Application Areas
Top 5 of 14 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C10H20O2 |
| Molecular Weight | 172.14633 g/mol |
| XLogP | 3.4 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 172.14633 Da |
| Heavy Atoms | 12 |
| Complexity | 119.0 |
| Density | 0.854-0.858 |
| Refractive Index | 1.410-1.418 |
| Solubility | 1 ml in 2 ml 80% alcohol (in ethanol) |
| SMILES | CCCCCC(=O)OCC(C)C |
| InChIKey | UXUPPWPIGVTVQI-UHFFFAOYSA-N |
Product Description
Applications: Isobutyl hexanoate is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
Isobutyl hexanoate (CAS 105-79-3) is a heterocyclic building block with the molecular formula C10H20O2 and a molecular weight of 172.15 g/mol. Key physical properties include a density of 0.854-0.858 g/cm³, a solubility: 1 ml in 2 ml 80% alcohol (in ethanol). Synonyms include Isobutyl hexanoate and Isobutyl caproate.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of Isobutyl hexanoate
Property Insights of Isobutyl hexanoate
The XLogP value of 3.4 indicates that Isobutyl hexanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Isobutyl hexanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isobutyl 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
What is the CAS number of Isobutyl hexanoate?
The CAS number of Isobutyl hexanoate is 105-79-3.
What is the molecular formula of Isobutyl hexanoate?
The molecular formula of Isobutyl hexanoate is C10H20O2.
What is the molecular weight of Isobutyl hexanoate?
The molecular weight of Isobutyl hexanoate is 172.14633 g/mol.
What are the applications of Isobutyl hexanoate?
Isobutyl hexanoate is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and...
Where can I buy Isobutyl hexanoate?
You can request a quote for Isobutyl hexanoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Isobutyl hexanoate?
Yes, CoreyChem provides custom synthesis services for Isobutyl hexanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.