异佛尔酮
TL;DR: 异佛尔酮 (CAS 78-59-1) is a chemical compound with molecular formula C9H14O and molecular weight 138.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
异佛尔酮
3,5,5-trimethylcyclohex-2-en-1-one
Also Known As: Isoacetophorone, Isoforone, Isoforon, Isooctopherone, Izoforon
| Molecular Formula | C9H14O |
|---|---|
| Molecular Weight | 138.10 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 138.10446 |
| Heavy Atoms | 10 |
| Complexity | 187.0 |
| Melting Point | -7.8 °C |
| Boiling Point | 215.2 °C at 760 mmHg |
| Density | 0.921 at 25.0 °C - Less dense than water; will float |
| Solubility | 0.1 to 1 mg/mL at 64 °F (NTP, 1992) |
| Flash Point | 84.4 °C |
| Vapor Pressure | 0.2 mmHg at 20.0 °C ; 1 mmHg at 37.8 °C |
| Refractive Index | 1.4766 @ 18 °C |
Chemical Identifiers
| CAS Number | 78-59-1 |
|---|---|
| SMILES | CC1=CC(=O)CC(C1)(C)C |
| InChIKey | HJOVHMDZYOCNQW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
异佛尔酮 (CAS 78-59-1), with molecular formula C9H14O and molecular weight 138.10 g/mol. IUPAC: 3,5,5-trimethylcyclohex-2-en-1-one.
Chemical Property Profile of 异佛尔酮
Property Insights of 异佛尔酮
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 异佛尔酮. With a topological polar surface area (TPSA) of 17.1 Ų, 异佛尔酮 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 异佛尔酮 has 0 hydrogen bond donor(s) and 1 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 异佛尔酮?
The CAS number of 异佛尔酮 is 78-59-1.
What is the molecular formula of 异佛尔酮?
The molecular formula of 异佛尔酮 is C9H14O.
What is the molecular weight of 异佛尔酮?
The molecular weight of 异佛尔酮 is 138.10 g/mol.
Where can I buy 异佛尔酮?
You can request a quote for 异佛尔酮 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 异佛尔酮?
Yes, KEHONG BIO provides custom synthesis services for 异佛尔酮 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.