Ketoisophorone
TL;DR: Ketoisophorone (CAS 1125-21-9) is a chemical compound with molecular formula C9H12O2 and molecular weight 152.08372 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2,6,6-trimethylcyclohex-2-ene-1,4-dione
Also Known As: Ketoisophorone, 4-Oxoisophorone, 2,6,6-Trimethyl-2-cyclohexene-1,4-dione, keto-Isophorone, Oxopholone
Application Areas
Top 5 of 15 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C9H12O2 |
| Molecular Weight | 152.08372 g/mol |
| XLogP | 1.0 |
| Topological Polar Surface Area (TPSA) | 34.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 152.08372 Da |
| Heavy Atoms | 11 |
| Complexity | 246.0 |
| Melting Point | 21 °C |
| Boiling Point | 92.00 to 94.00 °C. @ 11.00 mm Hg |
| Solubility | slightly |
| SMILES | CC1=CC(=O)CC(C1=O)(C)C |
| InChIKey | AYJXHIDNNLJQDT-UHFFFAOYSA-N |
Chemical Property Profile of Ketoisophorone
Property Insights of Ketoisophorone
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ketoisophorone. With a topological polar surface area (TPSA) of 34.1 Ų, Ketoisophorone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ketoisophorone 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
What is the CAS number of Ketoisophorone?
The CAS number of Ketoisophorone is 1125-21-9.
What is the molecular formula of Ketoisophorone?
The molecular formula of Ketoisophorone is C9H12O2.
What is the molecular weight of Ketoisophorone?
The molecular weight of Ketoisophorone is 152.08372 g/mol.
Where can I buy Ketoisophorone?
You can request a quote for Ketoisophorone directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Ketoisophorone?
Yes, CoreyChem provides custom synthesis services for Ketoisophorone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.