Heptyl acetoacetate
TL;DR: Heptyl acetoacetate (CAS 42598-96-9) is a chemical compound with molecular formula C11H20O3 and molecular weight 200.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
heptyl 3-oxobutanoate
Also Known As: Heptyl acetoacetate, heptyl 3-oxobutanoate, Acetoacetic acid n-heptyl ester, Amylacetessigester, N-HEPTYL ACETYLACETATE
| Molecular Formula | C11H20O3 |
|---|---|
| Molecular Weight | 200.14 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 9 |
| Exact Mass | 200.14125 |
| Heavy Atoms | 14 |
| Complexity | 175.0 |
Chemical Identifiers
| CAS Number | 42598-96-9 |
|---|---|
| SMILES | CCCCCCCOC(=O)CC(=O)C |
| InChIKey | YAVJSVDUZGIQPQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Heptyl acetoacetate (CAS 42598-96-9), with molecular formula C11H20O3 and molecular weight 200.14 g/mol. IUPAC: heptyl 3-oxobutanoate.
Chemical Property Profile of Heptyl acetoacetate
Property Insights of Heptyl acetoacetate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Heptyl acetoacetate. With a topological polar surface area (TPSA) of 43.4 Ų, Heptyl acetoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Heptyl 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 Heptyl acetoacetate?
The CAS number of Heptyl acetoacetate is 42598-96-9.
What is the molecular formula of Heptyl acetoacetate?
The molecular formula of Heptyl acetoacetate is C11H20O3.
What is the molecular weight of Heptyl acetoacetate?
The molecular weight of Heptyl acetoacetate is 200.14 g/mol.
Where can I buy Heptyl acetoacetate?
You can request a quote for Heptyl acetoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Heptyl acetoacetate?
Yes, KEHONG BIO provides custom synthesis services for Heptyl acetoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.