1,3-Dimethylbutyl 2-ethylhexanoate
TL;DR: 1,3-Dimethylbutyl 2-ethylhexanoate (CAS 85118-39-4) 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.
4-methylpentan-2-yl 2-ethylhexanoate
Also Known As: 1,3-Dimethylbutyl 2-ethylhexanoate, EINECS 285-694-5, 4-methylpentan-2-yl 2-ethylhexanoate, 2-Ethylhexanoic acid 1,3-dimethylbutyl ester, Hexanoic acid,2-ethyl-, 1,3-dimethylbutyl ester
| Molecular Formula | C14H28O2 |
|---|---|
| Molecular Weight | 228.21 g/mol |
| LogP | 4.1806 |
| 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 | 187.17436 |
Chemical Identifiers
| CAS Number | 85118-39-4 |
|---|---|
| SMILES | CCCCC(CC)C(=O)OC(C)CC(C)C |
Product Overview
1,3-Dimethylbutyl 2-ethylhexanoate (CAS 85118-39-4), with molecular formula C14H28O2 and molecular weight 228.21 g/mol. IUPAC: 4-methylpentan-2-yl 2-ethylhexanoate.
Chemical Property Profile of 1,3-Dimethylbutyl 2-ethylhexanoate
Property Insights of 1,3-Dimethylbutyl 2-ethylhexanoate
The XLogP value of 4.1806 indicates that 1,3-Dimethylbutyl 2-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, 1,3-Dimethylbutyl 2-ethylhexanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Dimethylbutyl 2-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 1,3-Dimethylbutyl 2-ethylhexanoate?
The CAS number of 1,3-Dimethylbutyl 2-ethylhexanoate is 85118-39-4.
What is the molecular formula of 1,3-Dimethylbutyl 2-ethylhexanoate?
The molecular formula of 1,3-Dimethylbutyl 2-ethylhexanoate is C14H28O2.
What is the molecular weight of 1,3-Dimethylbutyl 2-ethylhexanoate?
The molecular weight of 1,3-Dimethylbutyl 2-ethylhexanoate is 228.21 g/mol.
Where can I buy 1,3-Dimethylbutyl 2-ethylhexanoate?
You can request a quote for 1,3-Dimethylbutyl 2-ethylhexanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Dimethylbutyl 2-ethylhexanoate?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Dimethylbutyl 2-ethylhexanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.