Allyl butyrate
TL;DR: Allyl butyrate (CAS 2051-78-7) is a chemical compound with molecular formula C7H12O2 and molecular weight 128.08372 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
prop-2-enyl butanoate
Also Known As: Allyl butyrate, Allyl butanoate, Allyl n-butyrate, 2-Propenyl butanoate, prop-2-enyl butanoate
Application Areas
Top 5 of 21 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C7H12O2 |
| Molecular Weight | 128.08372 g/mol |
| XLogP | 1.6 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 128.08372 Da |
| Heavy Atoms | 9 |
| Complexity | 97.0 |
| Melting Point | -80 °C |
| Boiling Point | 142.00 to 143.00 °C. @ 760.00 mm Hg |
| Density | 0.897-0.902 |
| Refractive Index | 1.412-1.418 |
| Solubility | Insoluble in water and soluble in ethanol and oils |
| SMILES | CCCC(=O)OCC=C |
| InChIKey | RMZIOVJHUJAAEY-UHFFFAOYSA-N |
Chemical Property Profile of Allyl butyrate
Property Insights of Allyl butyrate
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Allyl butyrate. With a topological polar surface area (TPSA) of 26.3 Ų, Allyl butyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Allyl butyrate 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 Allyl butyrate?
The CAS number of Allyl butyrate is 2051-78-7.
What is the molecular formula of Allyl butyrate?
The molecular formula of Allyl butyrate is C7H12O2.
What is the molecular weight of Allyl butyrate?
The molecular weight of Allyl butyrate is 128.08372 g/mol.
Where can I buy Allyl butyrate?
You can request a quote for Allyl butyrate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Allyl butyrate?
Yes, CoreyChem provides custom synthesis services for Allyl butyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.