2-Methylbutyl isobutyrate
TL;DR: 2-Methylbutyl isobutyrate (CAS 2445-69-4) 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.
2-methylbutyl 2-methylpropanoate
Also Known As: 2-Methylbutyl isobutyrate, 2-Methylbutyl 2-methylpropanoate, Methyl-2-butyl-iso-butyrate, Isobutyric acid, 2-methylbutyl ester, 2-Methylbutyl 2-methylpropionate
| Molecular Formula | C9H18O2 |
|---|---|
| Molecular Weight | 158.13 g/mol |
| LogP | 2.8 |
| 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 | 119.0 |
Chemical Identifiers
| CAS Number | 2445-69-4 |
|---|---|
| SMILES | CCC(C)COC(=O)C(C)C |
| InChIKey | DUAXUBMIVRZGCO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Methylbutyl isobutyrate (CAS 2445-69-4), with molecular formula C9H18O2 and molecular weight 158.13 g/mol. IUPAC: 2-methylbutyl 2-methylpropanoate.
Chemical Property Profile of 2-Methylbutyl isobutyrate
Property Insights of 2-Methylbutyl isobutyrate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Methylbutyl isobutyrate. With a topological polar surface area (TPSA) of 26.3 Ų, 2-Methylbutyl isobutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Methylbutyl 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 2-Methylbutyl isobutyrate?
The CAS number of 2-Methylbutyl isobutyrate is 2445-69-4.
What is the molecular formula of 2-Methylbutyl isobutyrate?
The molecular formula of 2-Methylbutyl isobutyrate is C9H18O2.
What is the molecular weight of 2-Methylbutyl isobutyrate?
The molecular weight of 2-Methylbutyl isobutyrate is 158.13 g/mol.
Where can I buy 2-Methylbutyl isobutyrate?
You can request a quote for 2-Methylbutyl isobutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Methylbutyl isobutyrate?
Yes, KEHONG BIO provides custom synthesis services for 2-Methylbutyl isobutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.