1,1,5-Trimethylheptyl isobutyrate
TL;DR: 1,1,5-Trimethylheptyl isobutyrate (CAS 96846-74-1) 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.
2,6-dimethyloctan-2-yl 2-methylpropanoate
Also Known As: 1,1,5-Trimethylheptyl isobutyrate, EINECS 306-310-5, 2,6-dimethyloctan-2-yl 2-methylpropanoate, 2-Methylpropanoic acid 1,1,5-trimethylheptyl ester, EINECS 306-310-5, 1,1,5-Trimethylheptyl isobutyrate, CID3024706, 96846-74-1
| 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 | 7 |
| Exact Mass | 228.20892 |
| Heavy Atoms | 16 |
| Complexity | 206.78088 |
Chemical Identifiers
| CAS Number | 96846-74-1 |
|---|---|
| SMILES | CCC(C)CCCC(C)(C)OC(=O)C(C)C |
Product Overview
1,1,5-Trimethylheptyl isobutyrate (CAS 96846-74-1), with molecular formula C14H28O2 and molecular weight 228.21 g/mol. IUPAC: 2,6-dimethyloctan-2-yl 2-methylpropanoate.
Chemical Property Profile of 1,1,5-Trimethylheptyl isobutyrate
Property Insights of 1,1,5-Trimethylheptyl isobutyrate
The XLogP value of 4.1806 indicates that 1,1,5-Trimethylheptyl isobutyrate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 1,1,5-Trimethylheptyl isobutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,1,5-Trimethylheptyl isobutyrate 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 1,1,5-Trimethylheptyl isobutyrate?
The CAS number of 1,1,5-Trimethylheptyl isobutyrate is 96846-74-1.
What is the molecular formula of 1,1,5-Trimethylheptyl isobutyrate?
The molecular formula of 1,1,5-Trimethylheptyl isobutyrate is C14H28O2.
What is the molecular weight of 1,1,5-Trimethylheptyl isobutyrate?
The molecular weight of 1,1,5-Trimethylheptyl isobutyrate is 228.21 g/mol.
Where can I buy 1,1,5-Trimethylheptyl isobutyrate?
You can request a quote for 1,1,5-Trimethylheptyl isobutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,1,5-Trimethylheptyl isobutyrate?
Yes, KEHONG BIO provides custom synthesis services for 1,1,5-Trimethylheptyl isobutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.