3-Acetyl-2,5-hexanedione
TL;DR: 3-Acetyl-2,5-hexanedione (CAS 42781-07-7) is a chemical compound with molecular formula C8H12O3 and molecular weight 156.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-acetylhexane-2,5-dione
Also Known As: 3-Acetyl-2,5-hexanedione, 3-acetylhexane-2,5-dione, 2,5-Hexanedione, 3-acetyl-, 2,5-Hexanedione,3-acetyl-, 3-Acetyl-2,5-hexanedione #
| Molecular Formula | C8H12O3 |
|---|---|
| Molecular Weight | 156.08 g/mol |
| LogP | -0.5 |
| Topological Polar Surface Area | 51.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 156.07864 |
| Heavy Atoms | 11 |
| Complexity | 180.0 |
Chemical Identifiers
| CAS Number | 42781-07-7 |
|---|---|
| SMILES | CC(=O)CC(C(=O)C)C(=O)C |
| InChIKey | XJOUXLQTCBNSBY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Acetyl-2,5-hexanedione (CAS 42781-07-7), with molecular formula C8H12O3 and molecular weight 156.08 g/mol. IUPAC: 3-acetylhexane-2,5-dione.
Chemical Property Profile of 3-Acetyl-2,5-hexanedione
Property Insights of 3-Acetyl-2,5-hexanedione
The XLogP value of -0.5 indicates that 3-Acetyl-2,5-hexanedione is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 51.2 Ų, 3-Acetyl-2,5-hexanedione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Acetyl-2,5-hexanedione has 0 hydrogen bond donor(s) and 3 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-Acetyl-2,5-hexanedione?
The CAS number of 3-Acetyl-2,5-hexanedione is 42781-07-7.
What is the molecular formula of 3-Acetyl-2,5-hexanedione?
The molecular formula of 3-Acetyl-2,5-hexanedione is C8H12O3.
What is the molecular weight of 3-Acetyl-2,5-hexanedione?
The molecular weight of 3-Acetyl-2,5-hexanedione is 156.08 g/mol.
Where can I buy 3-Acetyl-2,5-hexanedione?
You can request a quote for 3-Acetyl-2,5-hexanedione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Acetyl-2,5-hexanedione?
Yes, KEHONG BIO provides custom synthesis services for 3-Acetyl-2,5-hexanedione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.