乙酰乙酸甲酯
TL;DR: 乙酰乙酸甲酯 (CAS 105-45-3) is a chemical compound with molecular formula C5H8O3 and molecular weight 116.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
乙酰乙酸甲酯
methyl 3-oxobutanoate
Also Known As: METHYL ACETOACETATE, Methyl 3-oxobutanoate, Methylacetoacetate, Methyl acetylacetate, Methyl 3-oxobutyrate
| Molecular Formula | C5H8O3 |
|---|---|
| Molecular Weight | 116.05 g/mol |
| LogP | 0.0 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 116.04734 |
| Heavy Atoms | 8 |
| Complexity | 106.0 |
| Melting Point | -80.0 °C |
| Boiling Point | 336 to 170.0 °C at 760 mmHg |
| Density | 1.076 |
| Solubility | Soluble in 2 parts water; miscible with alcohol and ether |
| Flash Point | 70.0 °C |
| Vapor Pressure | 0.89 [mmHg] |
| Refractive Index | 1.4184 at 20 °C |
Chemical Identifiers
| CAS Number | 105-45-3 |
|---|---|
| SMILES | CC(=O)CC(=O)OC |
| InChIKey | WRQNANDWMGAFTP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
乙酰乙酸甲酯 (CAS 105-45-3), with molecular formula C5H8O3 and molecular weight 116.05 g/mol. IUPAC: methyl 3-oxobutanoate.
Chemical Property Profile of 乙酰乙酸甲酯
Property Insights of 乙酰乙酸甲酯
The XLogP value of 0.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 乙酰乙酸甲酯. With a topological polar surface area (TPSA) of 43.4 Ų, 乙酰乙酸甲酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 乙酰乙酸甲酯 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 乙酰乙酸甲酯?
The CAS number of 乙酰乙酸甲酯 is 105-45-3.
What is the molecular formula of 乙酰乙酸甲酯?
The molecular formula of 乙酰乙酸甲酯 is C5H8O3.
What is the molecular weight of 乙酰乙酸甲酯?
The molecular weight of 乙酰乙酸甲酯 is 116.05 g/mol.
Where can I buy 乙酰乙酸甲酯?
You can request a quote for 乙酰乙酸甲酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 乙酰乙酸甲酯?
Yes, KEHONG BIO provides custom synthesis services for 乙酰乙酸甲酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.