Isobutyl 2-methylbutyrate
TL;DR: Isobutyl 2-methylbutyrate (CAS 2445-67-2) 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-methylpropyl 2-methylbutanoate
Also Known As: Iso-Butyl-2-Methylbutyrate, Isobutyl 2-methylbutyrate, Isobutyl 2-methylbutanoate, 2-methylpropyl 2-methylbutanoate, Isobutyl polyacrylate
| 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 | 2445-67-2 |
|---|---|
| SMILES | CCC(C)C(=O)OCC(C)C |
| InChIKey | NWZQCEQAPBRMFX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isobutyl 2-methylbutyrate (CAS 2445-67-2), with molecular formula C9H18O2 and molecular weight 158.13 g/mol. IUPAC: 2-methylpropyl 2-methylbutanoate.
Chemical Property Profile of Isobutyl 2-methylbutyrate
Property Insights of Isobutyl 2-methylbutyrate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isobutyl 2-methylbutyrate. With a topological polar surface area (TPSA) of 26.3 Ų, Isobutyl 2-methylbutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isobutyl 2-methylbutyrate 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 Isobutyl 2-methylbutyrate?
The CAS number of Isobutyl 2-methylbutyrate is 2445-67-2.
What is the molecular formula of Isobutyl 2-methylbutyrate?
The molecular formula of Isobutyl 2-methylbutyrate is C9H18O2.
What is the molecular weight of Isobutyl 2-methylbutyrate?
The molecular weight of Isobutyl 2-methylbutyrate is 158.13 g/mol.
Where can I buy Isobutyl 2-methylbutyrate?
You can request a quote for Isobutyl 2-methylbutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isobutyl 2-methylbutyrate?
Yes, KEHONG BIO provides custom synthesis services for Isobutyl 2-methylbutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.