Tert-butyl acetoacetate
TL;DR: Tert-butyl acetoacetate (CAS 1694-31-1) is a chemical compound with molecular formula C8H14O3 and molecular weight 158.0943 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
tert-butyl 3-oxobutanoate
Also Known As: tert-butyl acetoacetate, tert-Butyl 3-oxobutanoate, t-Butyl acetoacetate, tert-Butyl Oxobutyrate, t-butylacetoacetate
Application Areas
Top 5 of 21 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C8H14O3 |
| Molecular Weight | 158.0943 g/mol |
| XLogP | 1.0 |
| Topological Polar Surface Area (TPSA) | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 158.0943 Da |
| Heavy Atoms | 11 |
| Complexity | 165.0 |
| Density | 0.954 @25 °C |
| SMILES | CC(=O)CC(=O)OC(C)(C)C |
| InChIKey | JKUYRAMKJLMYLO-UHFFFAOYSA-N |
Chemical Property Profile of Tert-butyl acetoacetate
Property Insights of Tert-butyl acetoacetate
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Tert-butyl acetoacetate. With a topological polar surface area (TPSA) of 43.4 Ų, Tert-butyl acetoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Tert-butyl 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 Tert-butyl acetoacetate?
The CAS number of Tert-butyl acetoacetate is 1694-31-1.
What is the molecular formula of Tert-butyl acetoacetate?
The molecular formula of Tert-butyl acetoacetate is C8H14O3.
What is the molecular weight of Tert-butyl acetoacetate?
The molecular weight of Tert-butyl acetoacetate is 158.0943 g/mol.
Where can I buy Tert-butyl acetoacetate?
You can request a quote for Tert-butyl acetoacetate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Tert-butyl acetoacetate?
Yes, CoreyChem provides custom synthesis services for Tert-butyl acetoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.