Beta-Isophorone
TL;DR: Beta-Isophorone (CAS 471-01-2) is a chemical compound with molecular formula C9H14O and molecular weight 138.10446 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
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
Application Areas
Top 5 of 11 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C9H14O |
| Molecular Weight | 138.10446 g/mol |
| XLogP | 1.6 |
| Topological Polar Surface Area (TPSA) | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 138.10446 Da |
| Heavy Atoms | 10 |
| Complexity | 187.0 |
| SMILES | CC1=CC(CC(=O)C1)(C)C |
| InChIKey | LKOKKQDYMZUSCG-UHFFFAOYSA-N |
Product Description
Applications: Beta-Isophorone is used in complex organic molecule assembly across discovery and process chemistry, as well as catalysis, accelerating transformations in both laboratory and industrial settings. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
A organic building block supplied by CoreyChem, Beta-Isophorone (CAS 471-01-2) has the molecular formula C9H14O and a molecular weight of 138.1 g/mol. Synonyms include beta-Isophorone and beta-Phorone.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of Beta-Isophorone
Property Insights of Beta-Isophorone
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Beta-Isophorone. With a topological polar surface area (TPSA) of 17.1 Ų, Beta-Isophorone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Beta-Isophorone 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
What is the CAS number of Beta-Isophorone?
The CAS number of Beta-Isophorone is 471-01-2.
What is the molecular formula of Beta-Isophorone?
The molecular formula of Beta-Isophorone is C9H14O.
What is the molecular weight of Beta-Isophorone?
The molecular weight of Beta-Isophorone is 138.10446 g/mol.
What are the applications of Beta-Isophorone?
Beta-Isophorone is used in complex organic molecule assembly across discovery and process chemistry, as well as catalysis, accelerating transformations in both laboratory and industrial settings. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as...
Where can I buy Beta-Isophorone?
You can request a quote for Beta-Isophorone directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Beta-Isophorone?
Yes, CoreyChem provides custom synthesis services for Beta-Isophorone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.