Methyl 2-methylbutyrate
TL;DR: Methyl 2-methylbutyrate (CAS 868-57-5) is a chemical compound with molecular formula C6H12O2 and molecular weight 116.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-methylbutanoate
Also Known As: Methyl 2-methylbutyrate, METHYL 2-METHYLBUTANOATE, METHYL2-METHYLBUTYRATE, Methyl anteisovalerate, gooseberry butyrate
| Molecular Formula | C6H12O2 |
|---|---|
| Molecular Weight | 116.08 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 116.08373 |
| Heavy Atoms | 8 |
| Complexity | 78.0 |
| Density | 0.879-0.883 |
| Solubility | soluble in alcohol, most fixed oils; insoluble in water |
| Refractive Index | 1.393-1.397 |
Chemical Identifiers
| CAS Number | 868-57-5 |
|---|---|
| SMILES | CCC(C)C(=O)OC |
| InChIKey | OCWLYWIFNDCWRZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 20 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 2-methylbutyrate (CAS 868-57-5), with molecular formula C6H12O2 and molecular weight 116.08 g/mol. IUPAC: methyl 2-methylbutanoate.
Chemical Property Profile of Methyl 2-methylbutyrate
Property Insights of Methyl 2-methylbutyrate
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-methylbutyrate. With a topological polar surface area (TPSA) of 26.3 Ų, Methyl 2-methylbutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 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 Methyl 2-methylbutyrate?
The CAS number of Methyl 2-methylbutyrate is 868-57-5.
What is the molecular formula of Methyl 2-methylbutyrate?
The molecular formula of Methyl 2-methylbutyrate is C6H12O2.
What is the molecular weight of Methyl 2-methylbutyrate?
The molecular weight of Methyl 2-methylbutyrate is 116.08 g/mol.
Where can I buy Methyl 2-methylbutyrate?
You can request a quote for Methyl 2-methylbutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-methylbutyrate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-methylbutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.