But-3-yn-1-yl benzoate
TL;DR: But-3-yn-1-yl benzoate (CAS 122471-85-6) is a chemical compound with molecular formula C11H10O2 and molecular weight 174.06808 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
but-3-ynyl benzoate
Also Known As: 3-butynyl benzoate, but-3-yn-1-yl benzoate, but-3-ynyl benzoate, 3-Butyn-1-ol, benzoate, 3-Butyn-1-ol, 1-benzoate
Technical Specifications
| Molecular Formula | C11H10O2 |
| Molecular Weight | 174.06808 g/mol |
| XLogP | 2.8 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 174.06808 Da |
| Heavy Atoms | 13 |
| Complexity | 205.0 |
| SMILES | C#CCCOC(=O)C1=CC=CC=C1 |
| InChIKey | QVLFQIDGIUBVLT-UHFFFAOYSA-N |
Chemical Property Profile of But-3-yn-1-yl benzoate
Property Insights of But-3-yn-1-yl benzoate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for But-3-yn-1-yl benzoate. With a topological polar surface area (TPSA) of 26.3 Ų, But-3-yn-1-yl benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, But-3-yn-1-yl benzoate 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 But-3-yn-1-yl benzoate?
The CAS number of But-3-yn-1-yl benzoate is 122471-85-6.
What is the molecular formula of But-3-yn-1-yl benzoate?
The molecular formula of But-3-yn-1-yl benzoate is C11H10O2.
What is the molecular weight of But-3-yn-1-yl benzoate?
The molecular weight of But-3-yn-1-yl benzoate is 174.06808 g/mol.
Where can I buy But-3-yn-1-yl benzoate?
You can request a quote for But-3-yn-1-yl benzoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for But-3-yn-1-yl benzoate?
Yes, CoreyChem provides custom synthesis services for But-3-yn-1-yl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.