乙酸-3,5,5-三甲基己酯
TL;DR: 乙酸-3,5,5-三甲基己酯 (CAS 58430-94-7) is a chemical compound with molecular formula C11H22O2 and molecular weight 186.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
乙酸-3,5,5-三甲基己酯
3,5,5-trimethylhexyl acetate
Also Known As: 3,5,5-Trimethylhexyl acetate, Isononyl acetate, Nonanyl acetate, Isononylacetate, i-nonyl acetate
| Molecular Formula | C11H22O2 |
|---|---|
| Molecular Weight | 186.16 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 186.16199 |
| Heavy Atoms | 13 |
| Complexity | 156.0 |
Chemical Identifiers
| CAS Number | 58430-94-7 |
|---|---|
| SMILES | CC(CCOC(=O)C)CC(C)(C)C |
| InChIKey | DGKXDLCVQSQVBC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 12 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
乙酸-3,5,5-三甲基己酯 (CAS 58430-94-7), with molecular formula C11H22O2 and molecular weight 186.16 g/mol. IUPAC: 3,5,5-trimethylhexyl acetate.
Chemical Property Profile of 乙酸-3,5,5-三甲基己酯
Property Insights of 乙酸-3,5,5-三甲基己酯
The XLogP value of 3.5 indicates that 乙酸-3,5,5-三甲基己酯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 乙酸-3,5,5-三甲基己酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 乙酸-3,5,5-三甲基己酯 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 乙酸-3,5,5-三甲基己酯?
The CAS number of 乙酸-3,5,5-三甲基己酯 is 58430-94-7.
What is the molecular formula of 乙酸-3,5,5-三甲基己酯?
The molecular formula of 乙酸-3,5,5-三甲基己酯 is C11H22O2.
What is the molecular weight of 乙酸-3,5,5-三甲基己酯?
The molecular weight of 乙酸-3,5,5-三甲基己酯 is 186.16 g/mol.
Where can I buy 乙酸-3,5,5-三甲基己酯?
You can request a quote for 乙酸-3,5,5-三甲基己酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 乙酸-3,5,5-三甲基己酯?
Yes, KEHONG BIO provides custom synthesis services for 乙酸-3,5,5-三甲基己酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.