1-Octen-3-yl butyrate
TL;DR: 1-Octen-3-yl butyrate (CAS 16491-54-6) is a chemical compound with molecular formula C12H22O2 and molecular weight 198.16199 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
oct-1-en-3-yl butanoate
Also Known As: 1-Octen-3-yl butyrate, oct-1-en-3-yl butanoate, 1-Pentylallyl butyrate, 1-Vinylhexyl butyrate, 1-Ethenylhexyl butanoate
Application Areas
Top 5 of 2 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C12H22O2 |
| Molecular Weight | 198.16199 g/mol |
| XLogP | 4.0 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 9 |
| Exact Mass | 198.16199 Da |
| Heavy Atoms | 14 |
| Complexity | 164.0 |
| Boiling Point | 225.00 to 227.00 °C. @ 760.00 mm Hg |
| Density | 0.870-0.879 |
| Refractive Index | 1.423-1.428 |
| Solubility | Insoluble in water; soluble in oils; slightly soluble in propylene glycol |
| SMILES | CCCCCC(C=C)OC(=O)CCC |
| InChIKey | LZWFXVJBIZIHCH-UHFFFAOYSA-N |
Chemical Property Profile of 1-Octen-3-yl butyrate
Property Insights of 1-Octen-3-yl butyrate
The XLogP value of 4.0 indicates that 1-Octen-3-yl 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-Octen-3-yl butyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Octen-3-yl 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-Octen-3-yl butyrate?
The CAS number of 1-Octen-3-yl butyrate is 16491-54-6.
What is the molecular formula of 1-Octen-3-yl butyrate?
The molecular formula of 1-Octen-3-yl butyrate is C12H22O2.
What is the molecular weight of 1-Octen-3-yl butyrate?
The molecular weight of 1-Octen-3-yl butyrate is 198.16199 g/mol.
Where can I buy 1-Octen-3-yl butyrate?
You can request a quote for 1-Octen-3-yl butyrate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-Octen-3-yl butyrate?
Yes, CoreyChem provides custom synthesis services for 1-Octen-3-yl butyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.