Ketoisophorone
TL;DR: Ketoisophorone (CAS 1125-21-9) is a chemical compound with molecular formula C9H12O2 and molecular weight 152.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
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
| Molecular Formula | C9H12O2 |
|---|---|
| Molecular Weight | 152.08 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 34.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 152.08372 |
| Heavy Atoms | 11 |
| Complexity | 246.0 |
| Melting Point | 21 °C |
| Boiling Point | 92.00 to 94.00 °C. @ 11.00 mm Hg |
| Solubility | slightly |
Chemical Identifiers
| CAS Number | 1125-21-9 |
|---|---|
| SMILES | CC1=CC(=O)CC(C1=O)(C)C |
| InChIKey | AYJXHIDNNLJQDT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ketoisophorone (CAS 1125-21-9), with molecular formula C9H12O2 and molecular weight 152.08 g/mol. IUPAC: 2,6,6-trimethylcyclohex-2-ene-1,4-dione.
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
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 152.08 g/mol.
Where can I buy Ketoisophorone?
You can request a quote for Ketoisophorone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ketoisophorone?
Yes, KEHONG BIO provides custom synthesis services for Ketoisophorone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.