Propyl isobutyrate
TL;DR: Propyl isobutyrate (CAS 644-49-5) is a chemical compound with molecular formula C7H14O2 and molecular weight 130.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propyl 2-methylpropanoate
Also Known As: PROPYL ISOBUTYRATE, Propyl 2-methylpropanoate, Propyl isobutanoate, n-Propyl isobutyrate, Isobutyric acid n-propyl ester
| Molecular Formula | C7H14O2 |
|---|---|
| Molecular Weight | 130.10 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 130.09938 |
| Heavy Atoms | 9 |
| Complexity | 86.0 |
| Boiling Point | 133.00 to 134.00 °C. @ 760.00 mm Hg |
| Density | 0.860-0.864 (20°/20°) |
| Solubility | soluble in organic solvents, alcohol; insoluble in water |
| Refractive Index | 1.395-1.396 |
Chemical Identifiers
| CAS Number | 644-49-5 |
|---|---|
| SMILES | CCCOC(=O)C(C)C |
| InChIKey | AZFUASHXSOTBNU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 17 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Propyl isobutyrate (CAS 644-49-5), with molecular formula C7H14O2 and molecular weight 130.10 g/mol. IUPAC: propyl 2-methylpropanoate.
Chemical Property Profile of Propyl isobutyrate
Property Insights of Propyl isobutyrate
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Propyl isobutyrate. With a topological polar surface area (TPSA) of 26.3 Ų, Propyl isobutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Propyl isobutyrate 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 Propyl isobutyrate?
The CAS number of Propyl isobutyrate is 644-49-5.
What is the molecular formula of Propyl isobutyrate?
The molecular formula of Propyl isobutyrate is C7H14O2.
What is the molecular weight of Propyl isobutyrate?
The molecular weight of Propyl isobutyrate is 130.10 g/mol.
Where can I buy Propyl isobutyrate?
You can request a quote for Propyl isobutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Propyl isobutyrate?
Yes, KEHONG BIO provides custom synthesis services for Propyl isobutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.