Methyl acetoacetate
TL;DR: Methyl acetoacetate (CAS 105-45-3) is a chemical compound with molecular formula C5H8O3 and molecular weight 116.04734 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 3-oxobutanoate
Also Known As: METHYL ACETOACETATE, Methyl 3-oxobutanoate, Methylacetoacetate, Methyl acetylacetate, Methyl 3-oxobutyrate
Application Areas
Top 5 of 22 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C5H8O3 |
| Molecular Weight | 116.04734 g/mol |
| XLogP | 0.0 |
| Topological Polar Surface Area (TPSA) | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 116.04734 Da |
| Heavy Atoms | 8 |
| Complexity | 106.0 |
| Melting Point | -112 °F (USCG, 1999) |
| Boiling Point | 336 to 338 °F at 760 mmHg (USCG, 1999) |
| Density | 1.076 (USCG, 1999) - Denser than water; will sink |
| Flash Point | 158 °F (USCG, 1999) |
| Vapor Pressure | 0.89 [mmHg] |
| Refractive Index | Index of refraction: 1.4184 at 20 °C/D |
| Solubility | Soluble in 2 parts water; miscible with alcohol and ether |
| SMILES | CC(=O)CC(=O)OC |
| InChIKey | WRQNANDWMGAFTP-UHFFFAOYSA-N |
Product Description
Applications: Methyl 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, Methyl acetoacetate (CAS 105-45-3) has the molecular formula C5H8O3 and a molecular weight of 116.05 g/mol. Reported properties include a density of 1.076 (USCG, 1999) - Denser than water; will sink g/cm³, a solubility: Soluble in 2 parts water; miscible with alcohol and ether. Synonyms include METHYL ACETOACETATE and Methyl 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 Methyl acetoacetate
Property Insights of Methyl acetoacetate
The XLogP value of 0.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl acetoacetate. With a topological polar surface area (TPSA) of 43.4 Ų, Methyl acetoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 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 Methyl acetoacetate?
The CAS number of Methyl acetoacetate is 105-45-3.
What is the molecular formula of Methyl acetoacetate?
The molecular formula of Methyl acetoacetate is C5H8O3.
What is the molecular weight of Methyl acetoacetate?
The molecular weight of Methyl acetoacetate is 116.04734 g/mol.
What are the applications of Methyl acetoacetate?
Methyl 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 Methyl acetoacetate?
You can request a quote for Methyl acetoacetate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Methyl acetoacetate?
Yes, CoreyChem provides custom synthesis services for Methyl acetoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.