1-Phenylpropyl butyrate
TL;DR: 1-Phenylpropyl butyrate (CAS 10031-86-4) is a chemical compound with molecular formula C13H18O2 and molecular weight 206.13068 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-phenylpropyl butanoate
Also Known As: 1-Phenylpropyl butyrate, 1-Phenylpropyl butanoate, alpha-Ethylbenzyl butyrate, alpha-Phenylpropyl butyrate, Ethyl phenyl carbinyl butyrate
Application Areas
Top 5 of 1 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C13H18O2 |
| Molecular Weight | 206.13068 g/mol |
| XLogP | 3.4 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 206.13068 Da |
| Heavy Atoms | 15 |
| Complexity | 183.0 |
| Boiling Point | 282.00 °C. @ 760.00 mm Hg |
| Density | 0.986-0.992 |
| Refractive Index | 1.486-1.491 |
| Solubility | insoluble in water, soluble in organic solvents, oils |
| SMILES | CCCC(=O)OC(CC)C1=CC=CC=C1 |
| InChIKey | SNUDRKNHOSAKGS-UHFFFAOYSA-N |
Chemical Property Profile of 1-Phenylpropyl butyrate
Property Insights of 1-Phenylpropyl butyrate
The XLogP value of 3.4 indicates that 1-Phenylpropyl butyrate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 1-Phenylpropyl butyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Phenylpropyl 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 1-Phenylpropyl butyrate?
The CAS number of 1-Phenylpropyl butyrate is 10031-86-4.
What is the molecular formula of 1-Phenylpropyl butyrate?
The molecular formula of 1-Phenylpropyl butyrate is C13H18O2.
What is the molecular weight of 1-Phenylpropyl butyrate?
The molecular weight of 1-Phenylpropyl butyrate is 206.13068 g/mol.
Where can I buy 1-Phenylpropyl butyrate?
You can request a quote for 1-Phenylpropyl butyrate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-Phenylpropyl butyrate?
Yes, CoreyChem provides custom synthesis services for 1-Phenylpropyl butyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.