Isoamyl acetoacetate
TL;DR: Isoamyl acetoacetate (CAS 2308-18-1) is a chemical compound with molecular formula C9H16O3 and molecular weight 172.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methylbutyl 3-oxobutanoate
Also Known As: Isoamyl acetoacetate, Acetoacetic acid isoamyl ester, 3-Methylbutyl 3-oxobutanoate, Isopentyl 3-oxobutanoate, Isopentyl acetoacetate
| Molecular Formula | C9H16O3 |
|---|---|
| Molecular Weight | 172.11 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 172.10994 |
| Heavy Atoms | 12 |
| Complexity | 161.0 |
| Boiling Point | 89.00 to 91.00 °C. @ 6.00 mm Hg |
| Density | 0.954 (10°) |
| Solubility | insoluble in water; soluble in alcohol |
| Refractive Index | 1.426-1.433 |
Chemical Identifiers
| CAS Number | 2308-18-1 |
|---|---|
| SMILES | CC(C)CCOC(=O)CC(=O)C |
| InChIKey | XHRGPLDMNNGHCX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isoamyl acetoacetate (CAS 2308-18-1), with molecular formula C9H16O3 and molecular weight 172.11 g/mol. IUPAC: 3-methylbutyl 3-oxobutanoate.
Chemical Property Profile of Isoamyl acetoacetate
Property Insights of Isoamyl acetoacetate
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isoamyl acetoacetate. With a topological polar surface area (TPSA) of 43.4 Ų, Isoamyl acetoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isoamyl 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 Isoamyl acetoacetate?
The CAS number of Isoamyl acetoacetate is 2308-18-1.
What is the molecular formula of Isoamyl acetoacetate?
The molecular formula of Isoamyl acetoacetate is C9H16O3.
What is the molecular weight of Isoamyl acetoacetate?
The molecular weight of Isoamyl acetoacetate is 172.11 g/mol.
Where can I buy Isoamyl acetoacetate?
You can request a quote for Isoamyl acetoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isoamyl acetoacetate?
Yes, KEHONG BIO provides custom synthesis services for Isoamyl acetoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.