3-Hexenyl 2-methylbutyrate
TL;DR: 3-Hexenyl 2-methylbutyrate (CAS 53398-85-9) is a chemical compound with molecular formula C11H20O2 and molecular weight 184.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
hex-3-enyl 2-methylbutanoate
Also Known As: cis-3-Hexenyl 2-methylbutanoate, 3-Hexenyl 2-methylbutyrate, Hex-3-enyl 2-methylbutanoate, 3-Hexenyl 2-methylbutanoate, hex-3-en-1-yl 2-methylbutanoate
| Molecular Formula | C11H20O2 |
|---|---|
| Molecular Weight | 184.15 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 184.14633 |
| Heavy Atoms | 13 |
| Complexity | 161.0 |
Chemical Identifiers
| CAS Number | 53398-85-9 |
|---|---|
| SMILES | CCC=CCCOC(=O)C(C)CC |
| InChIKey | JKKGTSUICJWEKB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Hexenyl 2-methylbutyrate (CAS 53398-85-9), with molecular formula C11H20O2 and molecular weight 184.15 g/mol. IUPAC: hex-3-enyl 2-methylbutanoate.
Chemical Property Profile of 3-Hexenyl 2-methylbutyrate
Property Insights of 3-Hexenyl 2-methylbutyrate
The XLogP value of 3.3 indicates that 3-Hexenyl 2-methylbutyrate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 3-Hexenyl 2-methylbutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Hexenyl 2-methylbutyrate 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 3-Hexenyl 2-methylbutyrate?
The CAS number of 3-Hexenyl 2-methylbutyrate is 53398-85-9.
What is the molecular formula of 3-Hexenyl 2-methylbutyrate?
The molecular formula of 3-Hexenyl 2-methylbutyrate is C11H20O2.
What is the molecular weight of 3-Hexenyl 2-methylbutyrate?
The molecular weight of 3-Hexenyl 2-methylbutyrate is 184.15 g/mol.
Where can I buy 3-Hexenyl 2-methylbutyrate?
You can request a quote for 3-Hexenyl 2-methylbutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Hexenyl 2-methylbutyrate?
Yes, KEHONG BIO provides custom synthesis services for 3-Hexenyl 2-methylbutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.