Ethyl 2,2-dimethylacetoacetate
TL;DR: Ethyl 2,2-dimethylacetoacetate (CAS 597-04-6) is a chemical compound with molecular formula C8H14O3 and molecular weight 158.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2,2-dimethyl-3-oxobutanoate
Also Known As: Ethyl 2,2-dimethyl-3-oxobutanoate, Ethyl 2,2-dimethylacetoacetate, 2,2-DIMETHYL-3-OXO-BUTYRIC ACID ETHYL ESTER, 2,2-Dimethylacetoacetic acid ethyl ester, Ethyl2,2-dimethyl-3-oxobutanoate
| Molecular Formula | C8H14O3 |
|---|---|
| Molecular Weight | 158.09 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 158.0943 |
| Heavy Atoms | 11 |
| Complexity | 170.0 |
Chemical Identifiers
| CAS Number | 597-04-6 |
|---|---|
| SMILES | CCOC(=O)C(C)(C)C(=O)C |
| InChIKey | NVAHZHOCRQCUBY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 2,2-dimethylacetoacetate (CAS 597-04-6), with molecular formula C8H14O3 and molecular weight 158.09 g/mol. IUPAC: ethyl 2,2-dimethyl-3-oxobutanoate.
Chemical Property Profile of Ethyl 2,2-dimethylacetoacetate
Property Insights of Ethyl 2,2-dimethylacetoacetate
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2,2-dimethylacetoacetate. With a topological polar surface area (TPSA) of 43.4 Ų, Ethyl 2,2-dimethylacetoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 2,2-dimethylacetoacetate 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
Frequently Asked Questions
What is the CAS number of Ethyl 2,2-dimethylacetoacetate?
The CAS number of Ethyl 2,2-dimethylacetoacetate is 597-04-6.
What is the molecular formula of Ethyl 2,2-dimethylacetoacetate?
The molecular formula of Ethyl 2,2-dimethylacetoacetate is C8H14O3.
What is the molecular weight of Ethyl 2,2-dimethylacetoacetate?
The molecular weight of Ethyl 2,2-dimethylacetoacetate is 158.09 g/mol.
Where can I buy Ethyl 2,2-dimethylacetoacetate?
You can request a quote for Ethyl 2,2-dimethylacetoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2,2-dimethylacetoacetate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2,2-dimethylacetoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.