Hex-1-yn-3-one
TL;DR: Hex-1-yn-3-one (CAS 689-00-9) is a chemical compound with molecular formula CCCC(=O)C#C and molecular weight 96.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
hex-1-yn-3-one
Also Known As: Hex-1-yn-3-one, 1-Hexyn-3-one, Ethynyl propyl ketone, 1-Hexyne-3-one, Ethynylpropylketone
| Molecular Formula | CCCC(=O)C#C |
|---|---|
| Molecular Weight | 96.06 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 96.05752 |
| Heavy Atoms | 7 |
| Complexity | 105.0 |
Chemical Identifiers
| CAS Number | 689-00-9 |
|---|---|
| SMILES | CCCC(=O)C#C |
| InChIKey | KSJAIMUFADDAOP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Hex-1-yn-3-one (CAS 689-00-9), with molecular formula CCCC(=O)C#C and molecular weight 96.06 g/mol. IUPAC: hex-1-yn-3-one.
Chemical Property Profile of Hex-1-yn-3-one
Property Insights of Hex-1-yn-3-one
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Hex-1-yn-3-one. With a topological polar surface area (TPSA) of 17.1 Ų, Hex-1-yn-3-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Hex-1-yn-3-one has 0 hydrogen bond donor(s) and 1 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 Hex-1-yn-3-one?
The CAS number of Hex-1-yn-3-one is 689-00-9.
What is the molecular formula of Hex-1-yn-3-one?
The molecular formula of Hex-1-yn-3-one is CCCC(=O)C#C.
What is the molecular weight of Hex-1-yn-3-one?
The molecular weight of Hex-1-yn-3-one is 96.06 g/mol.
Where can I buy Hex-1-yn-3-one?
You can request a quote for Hex-1-yn-3-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Hex-1-yn-3-one?
Yes, KEHONG BIO provides custom synthesis services for Hex-1-yn-3-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.