2,5-Hexanedione
TL;DR: 2,5-Hexanedione (CAS 110-13-4) is a chemical compound with molecular formula C6H10O2 and molecular weight 114.06808 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
hexane-2,5-dione
Also Known As: 2,5-HEXANEDIONE, Acetonylacetone, Hexane-2,5-dione, Diacetonyl, Acetonyl acetone
Application Areas
Top 5 of 21 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C6H10O2 |
| Molecular Weight | 114.06808 g/mol |
| XLogP | -0.3 |
| Topological Polar Surface Area (TPSA) | 34.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 114.06808 Da |
| Heavy Atoms | 8 |
| Complexity | 91.0 |
| Melting Point | 22.1 °F (NTP, 1992) |
| Boiling Point | 376 °F at 760 mmHg (NTP, 1992) |
| Density | 0.9737 at 68 °F (NTP, 1992) - Less dense than water; will float |
| Flash Point | 174 °F (NTP, 1992) |
| Vapor Pressure | 0.43 mmHg at 68 °F ; 1.6 mmHg at 77 °F (NTP, 1992) |
| Solubility | greater than or equal to 100 mg/mL at 72 °F (NTP, 1992) |
| SMILES | CC(=O)CCC(=O)C |
| InChIKey | OJVAMHKKJGICOG-UHFFFAOYSA-N |
Product Description
Applications: 2,5-Hexanedione is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. 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).
2,5-Hexanedione is a heterocyclic building block identified by CAS number 110-13-4 and the molecular formula C6H10O2 and a molecular weight of 114.07 g/mol. Physically, the compound has a density of 0.9737 at 68 °F (NTP, 1992) - Less dense than water; will float g/cm³, a solubility: greater than or equal to 100 mg/mL at 72 °F (NTP, 1992). Synonyms include 2,5-HEXANEDIONE and Acetonylacetone.
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 2,5-Hexanedione
Property Insights of 2,5-Hexanedione
The XLogP value of -0.3 indicates that 2,5-Hexanedione is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 34.1 Ų, 2,5-Hexanedione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,5-Hexanedione 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
What is the CAS number of 2,5-Hexanedione?
The CAS number of 2,5-Hexanedione is 110-13-4.
What is the molecular formula of 2,5-Hexanedione?
The molecular formula of 2,5-Hexanedione is C6H10O2.
What is the molecular weight of 2,5-Hexanedione?
The molecular weight of 2,5-Hexanedione is 114.06808 g/mol.
What are the applications of 2,5-Hexanedione?
2,5-Hexanedione is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and...
Where can I buy 2,5-Hexanedione?
You can request a quote for 2,5-Hexanedione directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 2,5-Hexanedione?
Yes, CoreyChem provides custom synthesis services for 2,5-Hexanedione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.