Ethyl 4-(3-oxopropyl)benzoate
TL;DR: Ethyl 4-(3-oxopropyl)benzoate (CAS 151864-81-2) is a chemical compound with molecular formula C12H14O3 and molecular weight 206.0943 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
ethyl 4-(3-oxopropyl)benzoate
Also Known As: ethyl 4-(3-oxopropyl)benzoate, 3-(4-Carboethoxy)phenyl propanal, Pemetrexed Impurity 23, Pemetrexed Impurity 37, benzoic acid, 4-(3-oxopropyl)-, ethyl ester
Technical Specifications
| Molecular Formula | C12H14O3 |
| Molecular Weight | 206.0943 g/mol |
| XLogP | 2.4 |
| Topological Polar Surface Area (TPSA) | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 206.0943 Da |
| Heavy Atoms | 15 |
| Complexity | 205.0 |
| SMILES | CCOC(=O)C1=CC=C(C=C1)CCC=O |
| InChIKey | XDGGHWSPLSWRIX-UHFFFAOYSA-N |
Chemical Property Profile of Ethyl 4-(3-oxopropyl)benzoate
Property Insights of Ethyl 4-(3-oxopropyl)benzoate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 4-(3-oxopropyl)benzoate. With a topological polar surface area (TPSA) of 43.4 Ų, Ethyl 4-(3-oxopropyl)benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 4-(3-oxopropyl)benzoate 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 Ethyl 4-(3-oxopropyl)benzoate?
The CAS number of Ethyl 4-(3-oxopropyl)benzoate is 151864-81-2.
What is the molecular formula of Ethyl 4-(3-oxopropyl)benzoate?
The molecular formula of Ethyl 4-(3-oxopropyl)benzoate is C12H14O3.
What is the molecular weight of Ethyl 4-(3-oxopropyl)benzoate?
The molecular weight of Ethyl 4-(3-oxopropyl)benzoate is 206.0943 g/mol.
Where can I buy Ethyl 4-(3-oxopropyl)benzoate?
You can request a quote for Ethyl 4-(3-oxopropyl)benzoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Ethyl 4-(3-oxopropyl)benzoate?
Yes, CoreyChem provides custom synthesis services for Ethyl 4-(3-oxopropyl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.