异丁酸香茅酯
TL;DR: 异丁酸香茅酯 (CAS 97-89-2) is a chemical compound with molecular formula C14H26O2 and molecular weight 226.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
异丁酸香茅酯
3,7-dimethyloct-6-enyl 2-methylpropanoate
Also Known As: Citronellyl isobutyrate, Rhodinyl isobutyrate, Citronellyl isobutanoate, FEMA No. 2313, Citronellyl 2-methylpropanoate
| Molecular Formula | C14H26O2 |
|---|---|
| Molecular Weight | 226.19 g/mol |
| LogP | 4.8 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 8 |
| Exact Mass | 226.19328 |
| Heavy Atoms | 16 |
| Complexity | 225.0 |
| Boiling Point | 249.00 °C. @ 760.00 mm Hg |
| Density | 0.870-0.880 |
| Solubility | miscible with alcohol, chloroform, ether, most fixed oils; insoluble in water |
| Refractive Index | 1.440-1.448 |
Chemical Identifiers
| CAS Number | 97-89-2 |
|---|---|
| SMILES | CC(C)C(=O)OCCC(C)CCC=C(C)C |
| InChIKey | ZGPPERKMXSGYRK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 12 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
异丁酸香茅酯 (CAS 97-89-2), with molecular formula C14H26O2 and molecular weight 226.19 g/mol. IUPAC: 3,7-dimethyloct-6-enyl 2-methylpropanoate.
Chemical Property Profile of 异丁酸香茅酯
Property Insights of 异丁酸香茅酯
The XLogP value of 4.8 indicates that 异丁酸香茅酯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 异丁酸香茅酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 异丁酸香茅酯 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 异丁酸香茅酯?
The CAS number of 异丁酸香茅酯 is 97-89-2.
What is the molecular formula of 异丁酸香茅酯?
The molecular formula of 异丁酸香茅酯 is C14H26O2.
What is the molecular weight of 异丁酸香茅酯?
The molecular weight of 异丁酸香茅酯 is 226.19 g/mol.
Where can I buy 异丁酸香茅酯?
You can request a quote for 异丁酸香茅酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 异丁酸香茅酯?
Yes, KEHONG BIO provides custom synthesis services for 异丁酸香茅酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.