Octahydrocoumarin
TL;DR: Octahydrocoumarin (CAS 4430-31-3) is a chemical compound with molecular formula C9H14O2 and molecular weight 154.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
Also Known As: Octahydrocoumarin, Octahydro-2H-chromen-2-one, Bicyclononalactone, Cyclohexyllactone, Cyclohexyl lactone
| Molecular Formula | C9H14O2 |
|---|---|
| Molecular Weight | 154.10 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 154.09938 |
| Heavy Atoms | 11 |
| Complexity | 165.0 |
| Boiling Point | 144.00 to 146.00 °C. @ 16.00 mm Hg |
| Density | 1.089-1.096 |
| Solubility | Insoluble in water; soluble in oils |
| Refractive Index | 1.489-1.493 |
Chemical Identifiers
| CAS Number | 4430-31-3 |
|---|---|
| SMILES | C1CCC2C(C1)CCC(=O)O2 |
| InChIKey | MSFLYJIWLHSQLG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Octahydrocoumarin (CAS 4430-31-3), with molecular formula C9H14O2 and molecular weight 154.10 g/mol. IUPAC: 3,4,4a,5,6,7,8,8a-octahydrochromen-2-one.
Chemical Property Profile of Octahydrocoumarin
Property Insights of Octahydrocoumarin
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Octahydrocoumarin. With a topological polar surface area (TPSA) of 26.3 Ų, Octahydrocoumarin exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Octahydrocoumarin has 0 hydrogen bond donor(s) and 2 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 Octahydrocoumarin?
The CAS number of Octahydrocoumarin is 4430-31-3.
What is the molecular formula of Octahydrocoumarin?
The molecular formula of Octahydrocoumarin is C9H14O2.
What is the molecular weight of Octahydrocoumarin?
The molecular weight of Octahydrocoumarin is 154.10 g/mol.
Where can I buy Octahydrocoumarin?
You can request a quote for Octahydrocoumarin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Octahydrocoumarin?
Yes, KEHONG BIO provides custom synthesis services for Octahydrocoumarin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.