Ethyl Acetoacetate
TL;DR: Ethyl Acetoacetate (CAS 141-97-9) is a chemical compound with molecular formula C6H10O3 and molecular weight 130.06299 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
ethyl 3-oxobutanoate
Also Known As: ethyl acetoacetate, ethyl 3-oxobutanoate, diacetic ether, ethyl acetylacetate, ethyl 3-oxobutyrate
Application Areas
Top 5 of 22 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C6H10O3 |
| Molecular Weight | 130.06299 g/mol |
| XLogP | 0.2 |
| Topological Polar Surface Area (TPSA) | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 130.06299 Da |
| Heavy Atoms | 9 |
| Complexity | 117.0 |
| Melting Point | less than -112 °F (USCG, 1999) |
| Boiling Point | 363 °F at 760 mmHg (USCG, 1999) |
| Density | 1.028 at 68 °F (USCG, 1999) - Denser than water; will sink |
| Flash Point | 135 °F (USCG, 1999) |
| Vapor Pressure | 0.78 [mmHg] |
| Refractive Index | MAX ABSORPTION (ALCOHOL): 248 NM (LOG E= 3.2); INDEX OF REFRACTION: 1.4194 AT 20 °C/D; SADTLER REFERENCE NUMBER: 101 (IR, PRISM) |
| Solubility | SOL IN ABOUT 35 PARTS WATER |
| SMILES | CCOC(=O)CC(=O)C |
| InChIKey | XYIBRDXRRQCHLP-UHFFFAOYSA-N |
Product Description
Applications: Ethyl Acetoacetate is used in heterocycle construction in medicinal chemistry and agrochemical discovery, 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 heterocyclic building block supplied by CoreyChem, Ethyl Acetoacetate (CAS 141-97-9) has the molecular formula C6H10O3 and a molecular weight of 130.06 g/mol. Reported properties include a density of 1.028 at 68 °F (USCG, 1999) - Denser than water; will sink g/cm³, a solubility: SOL IN ABOUT 35 PARTS WATER. Synonyms include ethyl acetoacetate and ethyl 3-oxobutanoate.
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 Ethyl Acetoacetate
Property Insights of Ethyl Acetoacetate
The XLogP value of 0.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl Acetoacetate. With a topological polar surface area (TPSA) of 43.4 Ų, Ethyl Acetoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl Acetoacetate 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
What is the CAS number of Ethyl Acetoacetate?
The CAS number of Ethyl Acetoacetate is 141-97-9.
What is the molecular formula of Ethyl Acetoacetate?
The molecular formula of Ethyl Acetoacetate is C6H10O3.
What is the molecular weight of Ethyl Acetoacetate?
The molecular weight of Ethyl Acetoacetate is 130.06299 g/mol.
What are the applications of Ethyl Acetoacetate?
Ethyl Acetoacetate is used in heterocycle construction in medicinal chemistry and agrochemical discovery, 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...
Where can I buy Ethyl Acetoacetate?
You can request a quote for Ethyl Acetoacetate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Ethyl Acetoacetate?
Yes, CoreyChem provides custom synthesis services for Ethyl Acetoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.