去水醋酸
TL;DR: 去水醋酸 (CAS 520-45-6) is a chemical compound with molecular formula C8H8O4 and molecular weight 168.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
去水醋酸
3-acetyl-6-methylpyran-2,4-dione
Also Known As: DEHYDROACETIC ACID, Dehydracetic acid, Methylacetopyronone, 3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione, Biocide 470F
| Molecular Formula | C8H8O4 |
|---|---|
| Molecular Weight | 168.04 g/mol |
| LogP | 0.3 |
| Topological Polar Surface Area | 60.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 168.04225 |
| Heavy Atoms | 12 |
| Complexity | 287.0 |
| Melting Point | 109-111 °C (SUBLIMES) |
| Boiling Point | 269.9 °C @ 760 MM HG |
| Solubility | (WT/WT) 22% IN ACETONE, 18% IN BENZENE, 5% IN METHANOL, 3% IN USP ETHANOL, 3% IN CARBON TETRACHLORIDE, 5% IN ETHER, 0.7% IN N-HEPTANE, LESS THAN 0.1% IN GLYCEROL, 1.6% IN OLIVE OIL, 1.7% IN PROPYLENE GLYCOL, LESS THAN 0.1% IN WATER AT 25 °C |
| Flash Point | 157 °C; 157.2 °C (OPEN CUP) |
| Vapor Pressure | 1.9 MM HG AT 100 °C |
Chemical Identifiers
| CAS Number | 520-45-6 |
|---|---|
| SMILES | CC1=CC(=O)C(C(=O)O1)C(=O)C |
| InChIKey | PGRHXDWITVMQBC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
去水醋酸 (CAS 520-45-6), with molecular formula C8H8O4 and molecular weight 168.04 g/mol. IUPAC: 3-acetyl-6-methylpyran-2,4-dione.
Chemical Property Profile of 去水醋酸
Property Insights of 去水醋酸
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 去水醋酸. The TPSA of 60.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 去水醋酸. Following Lipinski's Rule of Five, 去水醋酸 has 0 hydrogen bond donor(s) and 4 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 去水醋酸?
The CAS number of 去水醋酸 is 520-45-6.
What is the molecular formula of 去水醋酸?
The molecular formula of 去水醋酸 is C8H8O4.
What is the molecular weight of 去水醋酸?
The molecular weight of 去水醋酸 is 168.04 g/mol.
Where can I buy 去水醋酸?
You can request a quote for 去水醋酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 去水醋酸?
Yes, KEHONG BIO provides custom synthesis services for 去水醋酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.