乙酰乙酸
TL;DR: 乙酰乙酸 (CAS 541-50-4) is a chemical compound with molecular formula C4H6O3 and molecular weight 102.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
乙酰乙酸
3-oxobutanoic acid
Also Known As: acetoacetic acid, 3-oxobutanoic acid, acetoacetate, diacetic acid, 3-oxobutyric acid
| Molecular Formula | C4H6O3 |
|---|---|
| Molecular Weight | 102.03 g/mol |
| LogP | -0.4 |
| Topological Polar Surface Area | 54.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 102.03169 |
| Heavy Atoms | 7 |
| Complexity | 95.0 |
| Melting Point | 36.5 |
| Boiling Point | 237.00 to 239.00 °C. @ 760.00 mm Hg |
| Solubility | 1000000 |
Chemical Identifiers
| CAS Number | 541-50-4 |
|---|---|
| SMILES | CC(=O)CC(=O)O |
| InChIKey | WDJHALXBUFZDSR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
乙酰乙酸 (CAS 541-50-4), with molecular formula C4H6O3 and molecular weight 102.03 g/mol. IUPAC: 3-oxobutanoic acid.
Chemical Property Profile of 乙酰乙酸
Property Insights of 乙酰乙酸
The XLogP value of -0.4 indicates that 乙酰乙酸 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 54.4 Ų, 乙酰乙酸 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 乙酰乙酸 has 1 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 乙酰乙酸?
The CAS number of 乙酰乙酸 is 541-50-4.
What is the molecular formula of 乙酰乙酸?
The molecular formula of 乙酰乙酸 is C4H6O3.
What is the molecular weight of 乙酰乙酸?
The molecular weight of 乙酰乙酸 is 102.03 g/mol.
Where can I buy 乙酰乙酸?
You can request a quote for 乙酰乙酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 乙酰乙酸?
Yes, KEHONG BIO provides custom synthesis services for 乙酰乙酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.