乙酰乙酸异丁酯
TL;DR: 乙酰乙酸异丁酯 (CAS 7779-75-1) 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.
乙酰乙酸异丁酯
2-methylpropyl 3-oxobutanoate
Also Known As: Isobutyl acetoacetate, Isobutyl 3-oxobutanoate, 2-Methylpropyl 3-oxobutanoate, Isobutyl 3-ketobutyrate, Isobutyl 3-ketobutanoate
| Molecular Formula | C8H14O3 |
|---|---|
| Molecular Weight | 158.09 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 158.0943 |
| Heavy Atoms | 11 |
| Complexity | 149.0 |
Chemical Identifiers
| CAS Number | 7779-75-1 |
|---|---|
| SMILES | CC(C)COC(=O)CC(=O)C |
| InChIKey | ZYXNLVMBIHVDRH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 16 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
乙酰乙酸异丁酯 (CAS 7779-75-1), with molecular formula C8H14O3 and molecular weight 158.09 g/mol. IUPAC: 2-methylpropyl 3-oxobutanoate.
Chemical Property Profile of 乙酰乙酸异丁酯
Property Insights of 乙酰乙酸异丁酯
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 乙酰乙酸异丁酯. With a topological polar surface area (TPSA) of 43.4 Ų, 乙酰乙酸异丁酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 乙酰乙酸异丁酯 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 乙酰乙酸异丁酯?
The CAS number of 乙酰乙酸异丁酯 is 7779-75-1.
What is the molecular formula of 乙酰乙酸异丁酯?
The molecular formula of 乙酰乙酸异丁酯 is C8H14O3.
What is the molecular weight of 乙酰乙酸异丁酯?
The molecular weight of 乙酰乙酸异丁酯 is 158.09 g/mol.
Where can I buy 乙酰乙酸异丁酯?
You can request a quote for 乙酰乙酸异丁酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 乙酰乙酸异丁酯?
Yes, KEHONG BIO provides custom synthesis services for 乙酰乙酸异丁酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.