Isobutyl 3,5,5-trimethylhexanoate
TL;DR: Isobutyl 3,5,5-trimethylhexanoate (CAS 71436-96-9) is a chemical compound with molecular formula C13H26O2 and molecular weight 214.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methylpropyl 3,5,5-trimethylhexanoate
Also Known As: Isobutyl 3,5,5-trimethylhexanoate, EINECS 275-455-3, isobutyl3,5,5-trimethylhexanoate, 2-methylpropyl 3,5,5-trimethylhexanoate, Hexanoic acid, 3,5,5-trimethyl-, isobutyl ester
| Molecular Formula | C13H26O2 |
|---|---|
| Molecular Weight | 214.19 g/mol |
| LogP | 3.648 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 214.19328 |
| Heavy Atoms | 15 |
| Complexity | 189.20287 |
Chemical Identifiers
| CAS Number | 71436-96-9 |
|---|---|
| SMILES | CC(C)COC(=O)CC(C)CC(C)(C)C |
Product Overview
Isobutyl 3,5,5-trimethylhexanoate (CAS 71436-96-9), with molecular formula C13H26O2 and molecular weight 214.19 g/mol. IUPAC: 2-methylpropyl 3,5,5-trimethylhexanoate.
Chemical Property Profile of Isobutyl 3,5,5-trimethylhexanoate
Property Insights of Isobutyl 3,5,5-trimethylhexanoate
The XLogP value of 3.648 indicates that Isobutyl 3,5,5-trimethylhexanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Isobutyl 3,5,5-trimethylhexanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isobutyl 3,5,5-trimethylhexanoate 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 Isobutyl 3,5,5-trimethylhexanoate?
The CAS number of Isobutyl 3,5,5-trimethylhexanoate is 71436-96-9.
What is the molecular formula of Isobutyl 3,5,5-trimethylhexanoate?
The molecular formula of Isobutyl 3,5,5-trimethylhexanoate is C13H26O2.
What is the molecular weight of Isobutyl 3,5,5-trimethylhexanoate?
The molecular weight of Isobutyl 3,5,5-trimethylhexanoate is 214.19 g/mol.
Where can I buy Isobutyl 3,5,5-trimethylhexanoate?
You can request a quote for Isobutyl 3,5,5-trimethylhexanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isobutyl 3,5,5-trimethylhexanoate?
Yes, KEHONG BIO provides custom synthesis services for Isobutyl 3,5,5-trimethylhexanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.