Β-异佛尔酮
TL;DR: Β-异佛尔酮 (CAS 471-01-2) 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.
Β-异佛尔酮
3,5,5-trimethylcyclohex-3-en-1-one
Also Known As: beta-Isophorone, beta-Phorone, Crocusatin E, 3,5,5-Trimethylcyclohex-3-en-1-one, b-Isophorone
| 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 |
Chemical Identifiers
| CAS Number | 471-01-2 |
|---|---|
| SMILES | CC1=CC(CC(=O)C1)(C)C |
| InChIKey | LKOKKQDYMZUSCG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Β-异佛尔酮 (CAS 471-01-2), with molecular formula C9H14O and molecular weight 138.10 g/mol. IUPAC: 3,5,5-trimethylcyclohex-3-en-1-one.
Chemical Property Profile of Β-异佛尔酮
Property Insights of Β-异佛尔酮
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Β-异佛尔酮. With a topological polar surface area (TPSA) of 17.1 Ų, Β-异佛尔酮 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Β-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 Β-异佛尔酮?
The CAS number of Β-异佛尔酮 is 471-01-2.
What is the molecular formula of Β-异佛尔酮?
The molecular formula of Β-异佛尔酮 is C9H14O.
What is the molecular weight of Β-异佛尔酮?
The molecular weight of Β-异佛尔酮 is 138.10 g/mol.
Where can I buy Β-异佛尔酮?
You can request a quote for Β-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 Β-异佛尔酮?
Yes, KEHONG BIO provides custom synthesis services for Β-异佛尔酮 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.