3-Octyn-2-one
TL;DR: 3-Octyn-2-one (CAS 1119-58-0) is a chemical compound with molecular formula CCCCC#CC(=O)C and molecular weight 124.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
oct-3-yn-2-one
Also Known As: 3-Octyn-2-one, Oct-3-yn-2-one, 3-Octyne-2-one, Acetylbutylacetylene, Butyl(acetyl)acetylene
| Molecular Formula | CCCCC#CC(=O)C |
|---|---|
| Molecular Weight | 124.09 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 124.08881 |
| Heavy Atoms | 9 |
| Complexity | 144.0 |
Chemical Identifiers
| CAS Number | 1119-58-0 |
|---|---|
| SMILES | CCCCC#CC(=O)C |
| InChIKey | VJKHTMGYHCBXHV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Octyn-2-one (CAS 1119-58-0), with molecular formula CCCCC#CC(=O)C and molecular weight 124.09 g/mol. IUPAC: oct-3-yn-2-one.
Chemical Property Profile of 3-Octyn-2-one
Property Insights of 3-Octyn-2-one
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Octyn-2-one. With a topological polar surface area (TPSA) of 17.1 Ų, 3-Octyn-2-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Octyn-2-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 3-Octyn-2-one?
The CAS number of 3-Octyn-2-one is 1119-58-0.
What is the molecular formula of 3-Octyn-2-one?
The molecular formula of 3-Octyn-2-one is CCCCC#CC(=O)C.
What is the molecular weight of 3-Octyn-2-one?
The molecular weight of 3-Octyn-2-one is 124.09 g/mol.
Where can I buy 3-Octyn-2-one?
You can request a quote for 3-Octyn-2-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Octyn-2-one?
Yes, KEHONG BIO provides custom synthesis services for 3-Octyn-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.