Butyl valerate
TL;DR: Butyl valerate (CAS 591-68-4) is a chemical compound with molecular formula C9H18O2 and molecular weight 158.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl pentanoate
Also Known As: Butyl valerate, Butyl pentanoate, Butyl valerianate, n-butyl pentanoate, Valeric acid, butyl ester
| Molecular Formula | C9H18O2 |
|---|---|
| Molecular Weight | 158.13 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 158.13068 |
| Heavy Atoms | 11 |
| Complexity | 99.0 |
| Melting Point | -92.8 °C |
| Boiling Point | 185.80 °C. @ 760.00 mm Hg |
| Density | 0.861-0.871(d20/4) |
| Solubility | slightly |
| Refractive Index | 1.408-1.416 |
Chemical Identifiers
| CAS Number | 591-68-4 |
|---|---|
| SMILES | CCCCC(=O)OCCCC |
| InChIKey | OKJADYKTJJGKDX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 21 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Butyl valerate (CAS 591-68-4), with molecular formula C9H18O2 and molecular weight 158.13 g/mol. IUPAC: butyl pentanoate.
Chemical Property Profile of Butyl valerate
Property Insights of Butyl valerate
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butyl valerate. With a topological polar surface area (TPSA) of 26.3 Ų, Butyl valerate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butyl valerate 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
Frequently Asked Questions
What is the CAS number of Butyl valerate?
The CAS number of Butyl valerate is 591-68-4.
What is the molecular formula of Butyl valerate?
The molecular formula of Butyl valerate is C9H18O2.
What is the molecular weight of Butyl valerate?
The molecular weight of Butyl valerate is 158.13 g/mol.
Where can I buy Butyl valerate?
You can request a quote for Butyl valerate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butyl valerate?
Yes, KEHONG BIO provides custom synthesis services for Butyl valerate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.