Butyl 3-methylhexanoate
TL;DR: Butyl 3-methylhexanoate (CAS 213458-34-5) is a chemical compound with molecular formula C11H22O2 and molecular weight 186.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl 3-methylhexanoate
Also Known As: Butyl 3-methylhexanoate, Hexanoic acid,3-methyl-,butyl ester, Hexanoic acid, 3-methyl-, butyl ester, RefChem:122210
| Molecular Formula | C11H22O2 |
|---|---|
| Molecular Weight | 186.16 g/mol |
| LogP | 3.156 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 186.16199 |
| Heavy Atoms | 13 |
| Complexity | 132.05197 |
Chemical Identifiers
| CAS Number | 213458-34-5 |
|---|---|
| SMILES | CCCCOC(=O)CC(C)CCC |
Product Overview
Butyl 3-methylhexanoate (CAS 213458-34-5), with molecular formula C11H22O2 and molecular weight 186.16 g/mol. IUPAC: butyl 3-methylhexanoate.
Chemical Property Profile of Butyl 3-methylhexanoate
Property Insights of Butyl 3-methylhexanoate
The XLogP value of 3.156 indicates that Butyl 3-methylhexanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Butyl 3-methylhexanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butyl 3-methylhexanoate 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 Butyl 3-methylhexanoate?
The CAS number of Butyl 3-methylhexanoate is 213458-34-5.
What is the molecular formula of Butyl 3-methylhexanoate?
The molecular formula of Butyl 3-methylhexanoate is C11H22O2.
What is the molecular weight of Butyl 3-methylhexanoate?
The molecular weight of Butyl 3-methylhexanoate is 186.16 g/mol.
Where can I buy Butyl 3-methylhexanoate?
You can request a quote for Butyl 3-methylhexanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butyl 3-methylhexanoate?
Yes, KEHONG BIO provides custom synthesis services for Butyl 3-methylhexanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.