1,1,5-Trimethylheptyl isovalerate
TL;DR: 1,1,5-Trimethylheptyl isovalerate (CAS 96846-72-9) is a chemical compound with molecular formula C15H30O2 and molecular weight 242.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,6-dimethyloctan-2-yl 3-methylbutanoate
Also Known As: 1,1,5-Trimethylheptyl isovalerate, EINECS 306-307-9, 2,6-dimethyloctan-2-yl 3-methylbutanoate, 3-Methylbutanoic acid 1,1,5-trimethylheptyl ester, 1,1,5-Trimethylheptyl isovalerate, 96846-72-9, EINECS 306-307-9, AC1MIGWN, CTK5H8980, AG-H-96160, 2,6-dimethyloctan-2-yl 3-methylbutanoate
| Molecular Formula | C15H30O2 |
|---|---|
| Molecular Weight | 242.22 g/mol |
| LogP | 4.5707 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 8 |
| Exact Mass | 242.22458 |
| Heavy Atoms | 17 |
| Complexity | 218.96172 |
Chemical Identifiers
| CAS Number | 96846-72-9 |
|---|---|
| SMILES | CCC(C)CCCC(C)(C)OC(=O)CC(C)C |
Product Overview
1,1,5-Trimethylheptyl isovalerate (CAS 96846-72-9), with molecular formula C15H30O2 and molecular weight 242.22 g/mol. IUPAC: 2,6-dimethyloctan-2-yl 3-methylbutanoate.
Chemical Property Profile of 1,1,5-Trimethylheptyl isovalerate
Property Insights of 1,1,5-Trimethylheptyl isovalerate
The XLogP value of 4.5707 indicates that 1,1,5-Trimethylheptyl isovalerate 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 isovalerate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,1,5-Trimethylheptyl isovalerate 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 isovalerate?
The CAS number of 1,1,5-Trimethylheptyl isovalerate is 96846-72-9.
What is the molecular formula of 1,1,5-Trimethylheptyl isovalerate?
The molecular formula of 1,1,5-Trimethylheptyl isovalerate is C15H30O2.
What is the molecular weight of 1,1,5-Trimethylheptyl isovalerate?
The molecular weight of 1,1,5-Trimethylheptyl isovalerate is 242.22 g/mol.
Where can I buy 1,1,5-Trimethylheptyl isovalerate?
You can request a quote for 1,1,5-Trimethylheptyl isovalerate 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 isovalerate?
Yes, KEHONG BIO provides custom synthesis services for 1,1,5-Trimethylheptyl isovalerate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.