Isopropyl 3,5,5-trimethylhexanoate
TL;DR: Isopropyl 3,5,5-trimethylhexanoate (CAS 53451-16-4) is a chemical compound with molecular formula C12H24O2 and molecular weight 200.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 3,5,5-trimethylhexanoate
Also Known As: Isopropyl 3,5,5-trimethylhexanoate, propan-2-yl 3,5,5-trimethylhexanoate, 3,5,5-Trimethylhexanoic acid 1-methylethyl ester, Hexanoic acid, 3,5,5-trimethyl-, isopropyl ester, Hexanoic acid,3,5,5-trimethyl-, 1-methylethyl ester
| Molecular Formula | C12H24O2 |
|---|---|
| Molecular Weight | 200.18 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 200.17763 |
| Heavy Atoms | 14 |
| Complexity | 177.0 |
Chemical Identifiers
| CAS Number | 53451-16-4 |
|---|---|
| SMILES | CC(C)OC(=O)CC(C)CC(C)(C)C |
| InChIKey | DPRDCWLARMPWSR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isopropyl 3,5,5-trimethylhexanoate (CAS 53451-16-4), with molecular formula C12H24O2 and molecular weight 200.18 g/mol. IUPAC: propan-2-yl 3,5,5-trimethylhexanoate.
Chemical Property Profile of Isopropyl 3,5,5-trimethylhexanoate
Property Insights of Isopropyl 3,5,5-trimethylhexanoate
The XLogP value of 3.9 indicates that Isopropyl 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, Isopropyl 3,5,5-trimethylhexanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isopropyl 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 Isopropyl 3,5,5-trimethylhexanoate?
The CAS number of Isopropyl 3,5,5-trimethylhexanoate is 53451-16-4.
What is the molecular formula of Isopropyl 3,5,5-trimethylhexanoate?
The molecular formula of Isopropyl 3,5,5-trimethylhexanoate is C12H24O2.
What is the molecular weight of Isopropyl 3,5,5-trimethylhexanoate?
The molecular weight of Isopropyl 3,5,5-trimethylhexanoate is 200.18 g/mol.
Where can I buy Isopropyl 3,5,5-trimethylhexanoate?
You can request a quote for Isopropyl 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 Isopropyl 3,5,5-trimethylhexanoate?
Yes, KEHONG BIO provides custom synthesis services for Isopropyl 3,5,5-trimethylhexanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.