3-Hexene-2,5-dione
TL;DR: 3-Hexene-2,5-dione (CAS 4436-75-3) is a chemical compound with molecular formula C6H8O2 and molecular weight 112.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
hex-3-ene-2,5-dione
Also Known As: 1,2-Diacetylethylene, 3-HEXENE-2,5-DIONE, hex-3-ene-2,5-dione, 2-Methylallyl acetate, trans-1,2-Diacetylethylene
| Molecular Formula | C6H8O2 |
|---|---|
| Molecular Weight | 112.05 g/mol |
| LogP | -0.1 |
| Topological Polar Surface Area | 34.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 112.05243 |
| Heavy Atoms | 8 |
| Complexity | 117.0 |
Chemical Identifiers
| CAS Number | 4436-75-3 |
|---|---|
| SMILES | CC(=O)C=CC(=O)C |
| InChIKey | OTSKZNVDZOOHRX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Hexene-2,5-dione (CAS 4436-75-3), with molecular formula C6H8O2 and molecular weight 112.05 g/mol. IUPAC: hex-3-ene-2,5-dione.
Chemical Property Profile of 3-Hexene-2,5-dione
Property Insights of 3-Hexene-2,5-dione
The XLogP value of -0.1 indicates that 3-Hexene-2,5-dione is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 34.1 Ų, 3-Hexene-2,5-dione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Hexene-2,5-dione 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-Hexene-2,5-dione?
The CAS number of 3-Hexene-2,5-dione is 4436-75-3.
What is the molecular formula of 3-Hexene-2,5-dione?
The molecular formula of 3-Hexene-2,5-dione is C6H8O2.
What is the molecular weight of 3-Hexene-2,5-dione?
The molecular weight of 3-Hexene-2,5-dione is 112.05 g/mol.
Where can I buy 3-Hexene-2,5-dione?
You can request a quote for 3-Hexene-2,5-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Hexene-2,5-dione?
Yes, KEHONG BIO provides custom synthesis services for 3-Hexene-2,5-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.