2-Ethylhexyl 3,3-dimethylbutyrate
TL;DR: 2-Ethylhexyl 3,3-dimethylbutyrate (CAS 87086-01-9) 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.
2-ethylhexyl 3,3-dimethylbutanoate
Also Known As: 2-Ethylhexyl 3,3-dimethylbutyrate, 2-ethylhexyl 3,3-dimethylbutanoate, EINECS 289-298-3, 3,3-Dimethylbutanoic acid 2-ethylhexyl ester, Butanoic acid,3,3-dimethyl-,2-ethylhexyl ester
| Molecular Formula | C14H28O2 |
|---|---|
| Molecular Weight | 228.21 g/mol |
| LogP | 4.1822 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 228.20892 |
| Heavy Atoms | 16 |
| Complexity | 191.40225 |
Chemical Identifiers
| CAS Number | 87086-01-9 |
|---|---|
| SMILES | CCCCC(CC)COC(=O)CC(C)(C)C |
Product Overview
2-Ethylhexyl 3,3-dimethylbutyrate (CAS 87086-01-9), with molecular formula C14H28O2 and molecular weight 228.21 g/mol. IUPAC: 2-ethylhexyl 3,3-dimethylbutanoate.
Chemical Property Profile of 2-Ethylhexyl 3,3-dimethylbutyrate
Property Insights of 2-Ethylhexyl 3,3-dimethylbutyrate
The XLogP value of 4.1822 indicates that 2-Ethylhexyl 3,3-dimethylbutyrate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 2-Ethylhexyl 3,3-dimethylbutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Ethylhexyl 3,3-dimethylbutyrate 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 2-Ethylhexyl 3,3-dimethylbutyrate?
The CAS number of 2-Ethylhexyl 3,3-dimethylbutyrate is 87086-01-9.
What is the molecular formula of 2-Ethylhexyl 3,3-dimethylbutyrate?
The molecular formula of 2-Ethylhexyl 3,3-dimethylbutyrate is C14H28O2.
What is the molecular weight of 2-Ethylhexyl 3,3-dimethylbutyrate?
The molecular weight of 2-Ethylhexyl 3,3-dimethylbutyrate is 228.21 g/mol.
Where can I buy 2-Ethylhexyl 3,3-dimethylbutyrate?
You can request a quote for 2-Ethylhexyl 3,3-dimethylbutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Ethylhexyl 3,3-dimethylbutyrate?
Yes, KEHONG BIO provides custom synthesis services for 2-Ethylhexyl 3,3-dimethylbutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.