3,5,5-Trimethylhexyl butyrate
TL;DR: 3,5,5-Trimethylhexyl butyrate (CAS 72939-68-5) is a chemical compound with molecular formula C13H26O2 and molecular weight 214.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3R)-3,5,5-trimethylhexyl] butanoate
Also Known As: 3,5,5-Trimethylhexyl butyrate, Butanoic acid, 3,5,5-trimethylhexyl ester, [(3R)-3,5,5-trimethylhexyl] butanoate
| Molecular Formula | C13H26O2 |
|---|---|
| Molecular Weight | 214.19 g/mol |
| LogP | 3.7921 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 214.19328 |
| Heavy Atoms | 15 |
| Complexity | 179.4652 |
Chemical Identifiers
| CAS Number | 72939-68-5 |
|---|---|
| SMILES | CCCC(=O)OCC[C@H](C)CC(C)(C)C |
Product Overview
3,5,5-Trimethylhexyl butyrate (CAS 72939-68-5), with molecular formula C13H26O2 and molecular weight 214.19 g/mol. IUPAC: [(3R)-3,5,5-trimethylhexyl] butanoate.
Chemical Property Profile of 3,5,5-Trimethylhexyl butyrate
Property Insights of 3,5,5-Trimethylhexyl butyrate
The XLogP value of 3.7921 indicates that 3,5,5-Trimethylhexyl 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, 3,5,5-Trimethylhexyl butyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,5,5-Trimethylhexyl 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 3,5,5-Trimethylhexyl butyrate?
The CAS number of 3,5,5-Trimethylhexyl butyrate is 72939-68-5.
What is the molecular formula of 3,5,5-Trimethylhexyl butyrate?
The molecular formula of 3,5,5-Trimethylhexyl butyrate is C13H26O2.
What is the molecular weight of 3,5,5-Trimethylhexyl butyrate?
The molecular weight of 3,5,5-Trimethylhexyl butyrate is 214.19 g/mol.
Where can I buy 3,5,5-Trimethylhexyl butyrate?
You can request a quote for 3,5,5-Trimethylhexyl butyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,5,5-Trimethylhexyl butyrate?
Yes, KEHONG BIO provides custom synthesis services for 3,5,5-Trimethylhexyl butyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.