Hexyl pyruvate
TL;DR: Hexyl pyruvate (CAS 53939-79-0) 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.
hexyl 2-oxopropanoate
Also Known As: Hexyl pyruvate, hexyl 2-oxopropanoate, n-hexanol pyruvate, Propanoic acid, 2-oxo-, hexyl ester, RefChem:347797
| Molecular Formula | C9H16O3 |
|---|---|
| Molecular Weight | 172.11 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 172.10994 |
| Heavy Atoms | 12 |
| Complexity | 152.0 |
Chemical Identifiers
| CAS Number | 53939-79-0 |
|---|---|
| SMILES | CCCCCCOC(=O)C(=O)C |
| InChIKey | HMSXMTIZDANRFV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Hexyl pyruvate (CAS 53939-79-0), with molecular formula C9H16O3 and molecular weight 172.11 g/mol. IUPAC: hexyl 2-oxopropanoate.
Chemical Property Profile of Hexyl pyruvate
Property Insights of Hexyl pyruvate
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Hexyl pyruvate. With a topological polar surface area (TPSA) of 43.4 Ų, Hexyl pyruvate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Hexyl pyruvate 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 Hexyl pyruvate?
The CAS number of Hexyl pyruvate is 53939-79-0.
What is the molecular formula of Hexyl pyruvate?
The molecular formula of Hexyl pyruvate is C9H16O3.
What is the molecular weight of Hexyl pyruvate?
The molecular weight of Hexyl pyruvate is 172.11 g/mol.
Where can I buy Hexyl pyruvate?
You can request a quote for Hexyl pyruvate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Hexyl pyruvate?
Yes, KEHONG BIO provides custom synthesis services for Hexyl pyruvate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.