Isophorone
TL;DR: Isophorone (CAS 78-59-1) 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-2-en-1-one
Also Known As: Isoacetophorone, Isoforone, Isoforon, Isooctopherone, Izoforon
Application Areas
Top 5 of 22 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 |
| Melting Point | 18 °F (NTP, 1992) |
| Boiling Point | 419.4 °F at 760 mmHg (NTP, 1992) |
| Density | 0.921 at 77 °F (USCG, 1999) - Less dense than water; will float |
| Flash Point | 184 °F (NTP, 1992) |
| Vapor Pressure | 0.2 mmHg at 68 °F ; 1 mmHg at 100 °F (NTP, 1992) |
| Refractive Index | Index of refraction: 1.4766 @ 18 °C/D |
| Solubility | 0.1 to 1 mg/mL at 64 °F (NTP, 1992) |
| SMILES | CC1=CC(=O)CC(C1)(C)C |
| InChIKey | HJOVHMDZYOCNQW-UHFFFAOYSA-N |
Product Description
Applications: Isophorone is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as agrochemical development, including crop protection agent synthesis. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Isophorone (CAS 78-59-1) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
Isophorone is a heterocyclic building block identified by CAS number 78-59-1 and the molecular formula C9H14O and a molecular weight of 138.1 g/mol. Physically, the compound has a density of 0.921 at 77 °F (USCG, 1999) - Less dense than water; will float g/cm³, a solubility: 0.1 to 1 mg/mL at 64 °F (NTP, 1992). It is also known as Isoacetophorone and Isoforone.
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 Isophorone
Property Insights of Isophorone
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isophorone. With a topological polar surface area (TPSA) of 17.1 Ų, Isophorone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 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 Isophorone?
The CAS number of Isophorone is 78-59-1.
What is the molecular formula of Isophorone?
The molecular formula of Isophorone is C9H14O.
What is the molecular weight of Isophorone?
The molecular weight of Isophorone is 138.10446 g/mol.
What are the applications of Isophorone?
Isophorone is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as agrochemical development, including crop protection agent synthesis. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Isophorone (CAS 78-59-1)...
Where can I buy Isophorone?
You can request a quote for Isophorone directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Isophorone?
Yes, CoreyChem provides custom synthesis services for Isophorone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.