乙酰乙酸异丙酯
TL;DR: 乙酰乙酸异丙酯 (CAS 542-08-5) is a chemical compound with molecular formula C7H12O3 and molecular weight 144.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
乙酰乙酸异丙酯
propan-2-yl 3-oxobutanoate
Also Known As: Isopropyl acetoacetate, Isopropyl 3-oxobutanoate, propan-2-yl 3-oxobutanoate, Butanoic acid, 3-oxo-, 1-methylethyl ester, Isopropyl acetylacetate
| Molecular Formula | C7H12O3 |
|---|---|
| Molecular Weight | 144.08 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 144.07864 |
| Heavy Atoms | 10 |
| Complexity | 138.0 |
Chemical Identifiers
| CAS Number | 542-08-5 |
|---|---|
| SMILES | CC(C)OC(=O)CC(=O)C |
| InChIKey | GVIIRWAJDFKJMJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 16 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
乙酰乙酸异丙酯 (CAS 542-08-5), with molecular formula C7H12O3 and molecular weight 144.08 g/mol. IUPAC: propan-2-yl 3-oxobutanoate.
Chemical Property Profile of 乙酰乙酸异丙酯
Property Insights of 乙酰乙酸异丙酯
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 乙酰乙酸异丙酯. With a topological polar surface area (TPSA) of 43.4 Ų, 乙酰乙酸异丙酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 乙酰乙酸异丙酯 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 乙酰乙酸异丙酯?
The CAS number of 乙酰乙酸异丙酯 is 542-08-5.
What is the molecular formula of 乙酰乙酸异丙酯?
The molecular formula of 乙酰乙酸异丙酯 is C7H12O3.
What is the molecular weight of 乙酰乙酸异丙酯?
The molecular weight of 乙酰乙酸异丙酯 is 144.08 g/mol.
Where can I buy 乙酰乙酸异丙酯?
You can request a quote for 乙酰乙酸异丙酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 乙酰乙酸异丙酯?
Yes, KEHONG BIO provides custom synthesis services for 乙酰乙酸异丙酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.