Isopropyl isobutyrate
TL;DR: Isopropyl isobutyrate (CAS 617-50-5) 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.
propan-2-yl 2-methylpropanoate
Also Known As: ISOPROPYL ISOBUTYRATE, Isobutyric Acid Isopropyl Ester, Isopropyl 2-methylpropanoate, propan-2-yl 2-methylpropanoate, isopropylisobutyrat
| Molecular Formula | C7H14O2 |
|---|---|
| Molecular Weight | 130.10 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 130.09938 |
| Heavy Atoms | 9 |
| Complexity | 95.0 |
| Boiling Point | 120.00 to 121.00 °C. @ 760.00 mm Hg |
| Density | 0.845-0.850 |
| Solubility | insoluble in water; soluble in most organic solvents |
| Refractive Index | 1.394-1.399 |
Chemical Identifiers
| CAS Number | 617-50-5 |
|---|---|
| SMILES | CC(C)C(=O)OC(C)C |
| InChIKey | WVRPFQGZHKZCEB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 18 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isopropyl isobutyrate (CAS 617-50-5), with molecular formula C7H14O2 and molecular weight 130.10 g/mol. IUPAC: propan-2-yl 2-methylpropanoate.
Chemical Property Profile of Isopropyl isobutyrate
Property Insights of Isopropyl isobutyrate
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isopropyl isobutyrate. With a topological polar surface area (TPSA) of 26.3 Ų, Isopropyl isobutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isopropyl 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 Isopropyl isobutyrate?
The CAS number of Isopropyl isobutyrate is 617-50-5.
What is the molecular formula of Isopropyl isobutyrate?
The molecular formula of Isopropyl isobutyrate is C7H14O2.
What is the molecular weight of Isopropyl isobutyrate?
The molecular weight of Isopropyl isobutyrate is 130.10 g/mol.
Where can I buy Isopropyl isobutyrate?
You can request a quote for Isopropyl isobutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isopropyl isobutyrate?
Yes, KEHONG BIO provides custom synthesis services for Isopropyl isobutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.