Butyl 3-ethylhexanoate
TL;DR: Butyl 3-ethylhexanoate (CAS 117523-45-2) 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.
butyl 3-ethylhexanoate
Also Known As: Butyl 3-ethylhexanoate, Hexanoicacid, 3-ethyl-, butyl ester, Hexanoicacid,3-ethyl-,butyl ester, Hexanoic acid, 3-ethyl-, butyl ester
| Molecular Formula | C12H24O2 |
|---|---|
| Molecular Weight | 200.18 g/mol |
| LogP | 4.3 |
| 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 |
Chemical Identifiers
| CAS Number | 117523-45-2 |
|---|---|
| SMILES | CCCCOC(=O)CC(CC)CCC |
| InChIKey | FNIQISSYKKHJDX-UHFFFAOYSA-N |
Product Overview
Butyl 3-ethylhexanoate (CAS 117523-45-2), with molecular formula C12H24O2 and molecular weight 200.18 g/mol. IUPAC: butyl 3-ethylhexanoate.
Chemical Property Profile of Butyl 3-ethylhexanoate
Property Insights of Butyl 3-ethylhexanoate
The XLogP value of 4.3 indicates that Butyl 3-ethylhexanoate 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-ethylhexanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butyl 3-ethylhexanoate 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-ethylhexanoate?
The CAS number of Butyl 3-ethylhexanoate is 117523-45-2.
What is the molecular formula of Butyl 3-ethylhexanoate?
The molecular formula of Butyl 3-ethylhexanoate is C12H24O2.
What is the molecular weight of Butyl 3-ethylhexanoate?
The molecular weight of Butyl 3-ethylhexanoate is 200.18 g/mol.
Where can I buy Butyl 3-ethylhexanoate?
You can request a quote for Butyl 3-ethylhexanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butyl 3-ethylhexanoate?
Yes, KEHONG BIO provides custom synthesis services for Butyl 3-ethylhexanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.