Allyl acetoacetate
TL;DR: Allyl acetoacetate (CAS 1118-84-9) is a chemical compound with molecular formula C7H10O3 and molecular weight 142.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
prop-2-enyl 3-oxobutanoate
Also Known As: Allyl acetoacetate, Allyl 3-oxobutanoate, Allylacetoacetate, Allyl acetylacetate, (2-Propenyl) 3-oxobutanoate
| Molecular Formula | C7H10O3 |
|---|---|
| Molecular Weight | 142.06 g/mol |
| LogP | 0.6 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 142.06299 |
| Heavy Atoms | 10 |
| Complexity | 149.0 |
| Vapor Pressure | 1.0 [mmHg] |
Chemical Identifiers
| CAS Number | 1118-84-9 |
|---|---|
| SMILES | CC(=O)CC(=O)OCC=C |
| InChIKey | AXLMPTNTPOWPLT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Allyl acetoacetate (CAS 1118-84-9), with molecular formula C7H10O3 and molecular weight 142.06 g/mol. IUPAC: prop-2-enyl 3-oxobutanoate.
Chemical Property Profile of Allyl acetoacetate
Property Insights of Allyl acetoacetate
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Allyl acetoacetate. With a topological polar surface area (TPSA) of 43.4 Ų, Allyl acetoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Allyl 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
Frequently Asked Questions
What is the CAS number of Allyl acetoacetate?
The CAS number of Allyl acetoacetate is 1118-84-9.
What is the molecular formula of Allyl acetoacetate?
The molecular formula of Allyl acetoacetate is C7H10O3.
What is the molecular weight of Allyl acetoacetate?
The molecular weight of Allyl acetoacetate is 142.06 g/mol.
Where can I buy Allyl acetoacetate?
You can request a quote for Allyl acetoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Allyl acetoacetate?
Yes, KEHONG BIO provides custom synthesis services for Allyl acetoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.