Isopropyl 2-ethylbutyrate
TL;DR: Isopropyl 2-ethylbutyrate (CAS 5129-47-5) 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.
propan-2-yl 2-ethylbutanoate
Also Known As: Isopropyl 2-ethylbutyrate, propan-2-yl 2-ethylbutanoate, isopropyl 2-ethylbutanoate, 2-Ethylbutanoic acid isopropyl ester, Butanoic acid, 2-ethyl-, 1-methylethyl 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 | 5 |
| Exact Mass | 158.13068 |
| Heavy Atoms | 11 |
| Complexity | 115.0 |
Chemical Identifiers
| CAS Number | 5129-47-5 |
|---|---|
| SMILES | CCC(CC)C(=O)OC(C)C |
| InChIKey | RQVSMUXCVPHBOU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isopropyl 2-ethylbutyrate (CAS 5129-47-5), with molecular formula C9H18O2 and molecular weight 158.13 g/mol. IUPAC: propan-2-yl 2-ethylbutanoate.
Chemical Property Profile of Isopropyl 2-ethylbutyrate
Property Insights of Isopropyl 2-ethylbutyrate
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isopropyl 2-ethylbutyrate. With a topological polar surface area (TPSA) of 26.3 Ų, Isopropyl 2-ethylbutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isopropyl 2-ethylbutyrate 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 2-ethylbutyrate?
The CAS number of Isopropyl 2-ethylbutyrate is 5129-47-5.
What is the molecular formula of Isopropyl 2-ethylbutyrate?
The molecular formula of Isopropyl 2-ethylbutyrate is C9H18O2.
What is the molecular weight of Isopropyl 2-ethylbutyrate?
The molecular weight of Isopropyl 2-ethylbutyrate is 158.13 g/mol.
Where can I buy Isopropyl 2-ethylbutyrate?
You can request a quote for Isopropyl 2-ethylbutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isopropyl 2-ethylbutyrate?
Yes, KEHONG BIO provides custom synthesis services for Isopropyl 2-ethylbutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.