Acetoacetic Acid
TL;DR: Acetoacetic Acid (CAS 541-50-4) is a chemical compound with molecular formula C4H6O3 and molecular weight 102.03169 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-oxobutanoic acid
Also Known As: acetoacetic acid, 3-oxobutanoic acid, acetoacetate, diacetic acid, 3-oxobutyric acid
Application Areas
Top 5 of 22 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C4H6O3 |
| Molecular Weight | 102.03169 g/mol |
| XLogP | -0.4 |
| Topological Polar Surface Area (TPSA) | 54.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 102.03169 Da |
| Heavy Atoms | 7 |
| Complexity | 95.0 |
| Melting Point | 36.5 |
| Boiling Point | 237.00 to 239.00 °C. @ 760.00 mm Hg |
| Solubility | 1000000 |
| SMILES | CC(=O)CC(=O)O |
| InChIKey | WDJHALXBUFZDSR-UHFFFAOYSA-N |
Product Description
Applications: Acetoacetic Acid is used in polymer chemistry and functional materials synthesis, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
A polymer intermediate supplied by CoreyChem, Acetoacetic Acid (CAS 541-50-4) has the molecular formula C4H6O3 and a molecular weight of 102.03 g/mol. Reported properties include a solubility: 1000000. Synonyms include acetoacetic acid and 3-oxobutanoic acid.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of Acetoacetic Acid
Property Insights of Acetoacetic Acid
The XLogP value of -0.4 indicates that Acetoacetic Acid 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, Acetoacetic Acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Acetoacetic Acid 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
What is the CAS number of Acetoacetic Acid?
The CAS number of Acetoacetic Acid is 541-50-4.
What is the molecular formula of Acetoacetic Acid?
The molecular formula of Acetoacetic Acid is C4H6O3.
What is the molecular weight of Acetoacetic Acid?
The molecular weight of Acetoacetic Acid is 102.03169 g/mol.
What are the applications of Acetoacetic Acid?
Acetoacetic Acid is used in polymer chemistry and functional materials synthesis, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg...
Where can I buy Acetoacetic Acid?
You can request a quote for Acetoacetic Acid directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Acetoacetic Acid?
Yes, CoreyChem provides custom synthesis services for Acetoacetic Acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.