1,1,5-Trimethylheptyl butyrate
TL;DR: 1,1,5-Trimethylheptyl butyrate (CAS 96846-75-2) 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 butanoate
Also Known As: 1,1,5-Trimethylheptyl butyrate, 2,6-dimethyloctan-2-yl butanoate, EINECS 306-311-0, 1,1,5-trimethylheptylbutyrate, Butanoic acid 1,1,5-trimethylheptyl ester
| 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 | 196.91202 |
Chemical Identifiers
| CAS Number | 96846-75-2 |
|---|---|
| SMILES | CCCC(=O)OC(C)(C)CCCC(C)CC |
Product Overview
1,1,5-Trimethylheptyl butyrate (CAS 96846-75-2), with molecular formula C14H28O2 and molecular weight 228.21 g/mol. IUPAC: 2,6-dimethyloctan-2-yl butanoate.
Chemical Property Profile of 1,1,5-Trimethylheptyl butyrate
Property Insights of 1,1,5-Trimethylheptyl butyrate
The XLogP value of 4.3247 indicates that 1,1,5-Trimethylheptyl 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, 1,1,5-Trimethylheptyl butyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,1,5-Trimethylheptyl 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 1,1,5-Trimethylheptyl butyrate?
The CAS number of 1,1,5-Trimethylheptyl butyrate is 96846-75-2.
What is the molecular formula of 1,1,5-Trimethylheptyl butyrate?
The molecular formula of 1,1,5-Trimethylheptyl butyrate is C14H28O2.
What is the molecular weight of 1,1,5-Trimethylheptyl butyrate?
The molecular weight of 1,1,5-Trimethylheptyl butyrate is 228.21 g/mol.
Where can I buy 1,1,5-Trimethylheptyl butyrate?
You can request a quote for 1,1,5-Trimethylheptyl butyrate 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 butyrate?
Yes, KEHONG BIO provides custom synthesis services for 1,1,5-Trimethylheptyl butyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.