Methyl (2-oxocyclohexyl)acetate
TL;DR: Methyl (2-oxocyclohexyl)acetate (CAS 13672-64-5) is a chemical compound with molecular formula C9H14O3 and molecular weight 170.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-(2-oxocyclohexyl)acetate
Also Known As: methyl 2-(2-oxocyclohexyl)acetate, Methyl (2-oxocyclohexyl)acetate, Methyl2-(2-oxocyclohexyl)acetate, Cyclohexaneacetic acid, 2-oxo-, methyl ester, Methyl (2-oxocyclohexyl)acetate #
| Molecular Formula | C9H14O3 |
|---|---|
| Molecular Weight | 170.09 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 170.0943 |
| Heavy Atoms | 12 |
| Complexity | 186.0 |
Chemical Identifiers
| CAS Number | 13672-64-5 |
|---|---|
| SMILES | COC(=O)CC1CCCCC1=O |
| InChIKey | KSINVKZRNOJNNW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl (2-oxocyclohexyl)acetate (CAS 13672-64-5), with molecular formula C9H14O3 and molecular weight 170.09 g/mol. IUPAC: methyl 2-(2-oxocyclohexyl)acetate.
Chemical Property Profile of Methyl (2-oxocyclohexyl)acetate
Property Insights of Methyl (2-oxocyclohexyl)acetate
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl (2-oxocyclohexyl)acetate. With a topological polar surface area (TPSA) of 43.4 Ų, Methyl (2-oxocyclohexyl)acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl (2-oxocyclohexyl)acetate 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
Frequently Asked Questions
What is the CAS number of Methyl (2-oxocyclohexyl)acetate?
The CAS number of Methyl (2-oxocyclohexyl)acetate is 13672-64-5.
What is the molecular formula of Methyl (2-oxocyclohexyl)acetate?
The molecular formula of Methyl (2-oxocyclohexyl)acetate is C9H14O3.
What is the molecular weight of Methyl (2-oxocyclohexyl)acetate?
The molecular weight of Methyl (2-oxocyclohexyl)acetate is 170.09 g/mol.
Where can I buy Methyl (2-oxocyclohexyl)acetate?
You can request a quote for Methyl (2-oxocyclohexyl)acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl (2-oxocyclohexyl)acetate?
Yes, KEHONG BIO provides custom synthesis services for Methyl (2-oxocyclohexyl)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.