Butanoic acid, 2-methylbutyl ester
TL;DR: Butanoic acid, 2-methylbutyl ester (CAS 5456-96-2) 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-methylbutyl butanoate
Also Known As: 2-Methylbutyl butyrate, 2-methylbutyl butanoate, Isoamyl butyrate, Methyl-2-Butyl-Butyrate, 2-Methylbutylbutyrate
| Molecular Formula | C9H18O2 |
|---|---|
| Molecular Weight | 158.13 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 158.13068 |
| Heavy Atoms | 11 |
| Complexity | 110.0 |
Chemical Identifiers
| CAS Number | 5456-96-2 |
|---|---|
| SMILES | CCCC(=O)OCC(C)CC |
| InChIKey | MBZKQDXXFMITAC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Butanoic acid, 2-methylbutyl ester (CAS 5456-96-2), with molecular formula C9H18O2 and molecular weight 158.13 g/mol. IUPAC: 2-methylbutyl butanoate.
Chemical Property Profile of Butanoic acid, 2-methylbutyl ester
Property Insights of Butanoic acid, 2-methylbutyl ester
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butanoic acid, 2-methylbutyl ester. With a topological polar surface area (TPSA) of 26.3 Ų, Butanoic acid, 2-methylbutyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butanoic acid, 2-methylbutyl ester 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 Butanoic acid, 2-methylbutyl ester?
The CAS number of Butanoic acid, 2-methylbutyl ester is 5456-96-2.
What is the molecular formula of Butanoic acid, 2-methylbutyl ester?
The molecular formula of Butanoic acid, 2-methylbutyl ester is C9H18O2.
What is the molecular weight of Butanoic acid, 2-methylbutyl ester?
The molecular weight of Butanoic acid, 2-methylbutyl ester is 158.13 g/mol.
Where can I buy Butanoic acid, 2-methylbutyl ester?
You can request a quote for Butanoic acid, 2-methylbutyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butanoic acid, 2-methylbutyl ester?
Yes, KEHONG BIO provides custom synthesis services for Butanoic acid, 2-methylbutyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.