Butanoic acid, 1-ethyl-1,4-dimethylhexyl ester
TL;DR: Butanoic acid, 1-ethyl-1,4-dimethylhexyl ester (CAS 72845-80-8) is a chemical compound with molecular formula C14H28O2 and molecular weight 228.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3R,6R)-3,6-dimethyloctan-3-yl] butanoate
Also Known As: 3,6-Dimethyl-oct-3-yl butyrate, 1-Ethyl-1,4-dimethylhexyl butyrate, 3,6-dimethyloctan-3-yl butanoate, Butanoic acid, 1-ethyl-1,4-dimethylhexyl ester, [(3R,6R)-3,6-dimethyloctan-3-yl] butanoate
| Molecular Formula | C14H28O2 |
|---|---|
| Molecular Weight | 228.21 g/mol |
| LogP | 4.3247 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 8 |
| Exact Mass | 228.20892 |
| Heavy Atoms | 16 |
| Complexity | 200.91202 |
Chemical Identifiers
| CAS Number | 72845-80-8 |
|---|---|
| SMILES | CCCC(=O)O[C@](C)(CC)CC[C@H](C)CC |
Product Overview
Butanoic acid, 1-ethyl-1,4-dimethylhexyl ester (CAS 72845-80-8), with molecular formula C14H28O2 and molecular weight 228.21 g/mol. IUPAC: [(3R,6R)-3,6-dimethyloctan-3-yl] butanoate.
Chemical Property Profile of Butanoic acid, 1-ethyl-1,4-dimethylhexyl ester
Property Insights of Butanoic acid, 1-ethyl-1,4-dimethylhexyl ester
The XLogP value of 4.3247 indicates that Butanoic acid, 1-ethyl-1,4-dimethylhexyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Butanoic acid, 1-ethyl-1,4-dimethylhexyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butanoic acid, 1-ethyl-1,4-dimethylhexyl ester 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 Butanoic acid, 1-ethyl-1,4-dimethylhexyl ester?
The CAS number of Butanoic acid, 1-ethyl-1,4-dimethylhexyl ester is 72845-80-8.
What is the molecular formula of Butanoic acid, 1-ethyl-1,4-dimethylhexyl ester?
The molecular formula of Butanoic acid, 1-ethyl-1,4-dimethylhexyl ester is C14H28O2.
What is the molecular weight of Butanoic acid, 1-ethyl-1,4-dimethylhexyl ester?
The molecular weight of Butanoic acid, 1-ethyl-1,4-dimethylhexyl ester is 228.21 g/mol.
Where can I buy Butanoic acid, 1-ethyl-1,4-dimethylhexyl ester?
You can request a quote for Butanoic acid, 1-ethyl-1,4-dimethylhexyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butanoic acid, 1-ethyl-1,4-dimethylhexyl ester?
Yes, KEHONG BIO provides custom synthesis services for Butanoic acid, 1-ethyl-1,4-dimethylhexyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.