Methyl 3-oxohexanoate
TL;DR: Methyl 3-oxohexanoate (CAS 30414-54-1) is a chemical compound with molecular formula C7H12O3 and molecular weight 144.07864 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 3-oxohexanoate
Also Known As: Methyl 3-oxohexanoate, Methyl butyrylacetate, Methyl 3-oxocaproate, Hexanoic acid, 3-oxo-, methyl ester, 3-Oxohexanoic Acid Methyl Ester
Application Areas
Top 5 of 11 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C7H12O3 |
| Molecular Weight | 144.07864 g/mol |
| XLogP | 0.8 |
| Topological Polar Surface Area (TPSA) | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 144.07864 Da |
| Heavy Atoms | 10 |
| Complexity | 129.0 |
| SMILES | CCCC(=O)CC(=O)OC |
| InChIKey | SJPCQNABHNCLPB-UHFFFAOYSA-N |
Chemical Property Profile of Methyl 3-oxohexanoate
Property Insights of Methyl 3-oxohexanoate
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-oxohexanoate. With a topological polar surface area (TPSA) of 43.4 Ų, Methyl 3-oxohexanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 3-oxohexanoate has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Methyl 3-oxohexanoate?
The CAS number of Methyl 3-oxohexanoate is 30414-54-1.
What is the molecular formula of Methyl 3-oxohexanoate?
The molecular formula of Methyl 3-oxohexanoate is C7H12O3.
What is the molecular weight of Methyl 3-oxohexanoate?
The molecular weight of Methyl 3-oxohexanoate is 144.07864 g/mol.
Where can I buy Methyl 3-oxohexanoate?
You can request a quote for Methyl 3-oxohexanoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Methyl 3-oxohexanoate?
Yes, CoreyChem provides custom synthesis services for Methyl 3-oxohexanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.