Butyl heptanoate
TL;DR: Butyl heptanoate (CAS 5454-28-4) is a chemical compound with molecular formula C11H22O2 and molecular weight 186.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl heptanoate
Also Known As: BUTYL HEPTANOATE, Butyl heptylate, Butyl heptoate, Heptanoic acid, butyl ester, n-Butyl heptanoate
| Molecular Formula | C11H22O2 |
|---|---|
| Molecular Weight | 186.16 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 9 |
| Exact Mass | 186.16199 |
| Heavy Atoms | 13 |
| Complexity | 121.0 |
| Melting Point | -68.4 °C |
| Boiling Point | 226.20 °C. @ 760.00 mm Hg |
| Density | 0.8555 (20°) |
| Solubility | soluble in most organic solvents |
| Vapor Pressure | 0.08 [mmHg] |
| Refractive Index | 1.4228 |
Chemical Identifiers
| CAS Number | 5454-28-4 |
|---|---|
| SMILES | CCCCCCC(=O)OCCCC |
| InChIKey | YPQSPODHFDGVAC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 13 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Butyl heptanoate (CAS 5454-28-4), with molecular formula C11H22O2 and molecular weight 186.16 g/mol. IUPAC: butyl heptanoate.
Chemical Property Profile of Butyl heptanoate
Property Insights of Butyl heptanoate
The XLogP value of 3.8 indicates that Butyl heptanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Butyl heptanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butyl heptanoate 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 heptanoate?
The CAS number of Butyl heptanoate is 5454-28-4.
What is the molecular formula of Butyl heptanoate?
The molecular formula of Butyl heptanoate is C11H22O2.
What is the molecular weight of Butyl heptanoate?
The molecular weight of Butyl heptanoate is 186.16 g/mol.
Where can I buy Butyl heptanoate?
You can request a quote for Butyl heptanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butyl heptanoate?
Yes, KEHONG BIO provides custom synthesis services for Butyl heptanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.