乙酰丙酮
TL;DR: 乙酰丙酮 (CAS 123-54-6) is a chemical compound with molecular formula C5H8O2 and molecular weight 100.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
乙酰丙酮
pentane-2,4-dione
Also Known As: Acetylacetone, 2,4-Pentanedione, Pentane-2,4-dione, Diacetylmethane, Acetoacetone
| Molecular Formula | C5H8O2 |
|---|---|
| Molecular Weight | 100.05 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 34.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 100.05243 |
| Heavy Atoms | 7 |
| Complexity | 82.0 |
| Melting Point | -23.5 °C |
| Boiling Point | 140.4 °C at 760 mmHg |
| Density | 0.975 at 20.0 °C - Less dense than water; will float |
| Solubility | In water, 166,000 mg/L at 20 °C |
| Flash Point | 33.9 °C |
| Vapor Pressure | 2.96 [mmHg] |
| Refractive Index | 1.4494 at 20 °C |
Chemical Identifiers
| CAS Number | 123-54-6 |
|---|---|
| SMILES | CC(=O)CC(=O)C |
| InChIKey | YRKCREAYFQTBPV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
乙酰丙酮 (CAS 123-54-6), with molecular formula C5H8O2 and molecular weight 100.05 g/mol. IUPAC: pentane-2,4-dione.
Chemical Property Profile of 乙酰丙酮
Property Insights of 乙酰丙酮
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 乙酰丙酮. With a topological polar surface area (TPSA) of 34.1 Ų, 乙酰丙酮 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 乙酰丙酮 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 乙酰丙酮?
The CAS number of 乙酰丙酮 is 123-54-6.
What is the molecular formula of 乙酰丙酮?
The molecular formula of 乙酰丙酮 is C5H8O2.
What is the molecular weight of 乙酰丙酮?
The molecular weight of 乙酰丙酮 is 100.05 g/mol.
Where can I buy 乙酰丙酮?
You can request a quote for 乙酰丙酮 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 乙酰丙酮?
Yes, KEHONG BIO provides custom synthesis services for 乙酰丙酮 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.