Allyl 3,5,5-trimethylhexanoate
TL;DR: Allyl 3,5,5-trimethylhexanoate (CAS 71500-37-3) is a chemical compound with molecular formula C12H22O2 and molecular weight 198.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
prop-2-enyl 3,5,5-trimethylhexanoate
Also Known As: Allyl 3,5,5-trimethylhexanoate, Allyl isononylate, Allyl trimethylhexanoate, 2-Propenyl 3,5,5-trimethylhexanoate, prop-2-enyl 3,5,5-trimethylhexanoate
| Molecular Formula | C12H22O2 |
|---|---|
| Molecular Weight | 198.16 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 198.16199 |
| Heavy Atoms | 14 |
| Complexity | 189.0 |
Chemical Identifiers
| CAS Number | 71500-37-3 |
|---|---|
| SMILES | CC(CC(=O)OCC=C)CC(C)(C)C |
| InChIKey | NSXNWIWVNIJLHK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Allyl 3,5,5-trimethylhexanoate (CAS 71500-37-3), with molecular formula C12H22O2 and molecular weight 198.16 g/mol. IUPAC: prop-2-enyl 3,5,5-trimethylhexanoate.
Chemical Property Profile of Allyl 3,5,5-trimethylhexanoate
Property Insights of Allyl 3,5,5-trimethylhexanoate
The XLogP value of 3.8 indicates that Allyl 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, Allyl 3,5,5-trimethylhexanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Allyl 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 Allyl 3,5,5-trimethylhexanoate?
The CAS number of Allyl 3,5,5-trimethylhexanoate is 71500-37-3.
What is the molecular formula of Allyl 3,5,5-trimethylhexanoate?
The molecular formula of Allyl 3,5,5-trimethylhexanoate is C12H22O2.
What is the molecular weight of Allyl 3,5,5-trimethylhexanoate?
The molecular weight of Allyl 3,5,5-trimethylhexanoate is 198.16 g/mol.
Where can I buy Allyl 3,5,5-trimethylhexanoate?
You can request a quote for Allyl 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 Allyl 3,5,5-trimethylhexanoate?
Yes, KEHONG BIO provides custom synthesis services for Allyl 3,5,5-trimethylhexanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.