Methyl 4-methylhexanoate
TL;DR: Methyl 4-methylhexanoate (CAS 2177-82-4) is a chemical compound with molecular formula C8H16O2 and molecular weight 144.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-methylhexanoate
Also Known As: Methyl 4-methylhexanoate, METHYL4-METHYLHEXANOATE, 4-Methylhexanoic acid methyl ester, rac.-4-Methylhexansaeuremethylester, Hexanoic acid,4-methyl-, methyl ester
| Molecular Formula | C8H16O2 |
|---|---|
| Molecular Weight | 144.12 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 144.11504 |
| Heavy Atoms | 10 |
| Complexity | 99.0 |
Chemical Identifiers
| CAS Number | 2177-82-4 |
|---|---|
| SMILES | CCC(C)CCC(=O)OC |
| InChIKey | OTOLBWRSIUFKOJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 4-methylhexanoate (CAS 2177-82-4), with molecular formula C8H16O2 and molecular weight 144.12 g/mol. IUPAC: methyl 4-methylhexanoate.
Chemical Property Profile of Methyl 4-methylhexanoate
Property Insights of Methyl 4-methylhexanoate
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-methylhexanoate. With a topological polar surface area (TPSA) of 26.3 Ų, Methyl 4-methylhexanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 4-methylhexanoate 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 4-methylhexanoate?
The CAS number of Methyl 4-methylhexanoate is 2177-82-4.
What is the molecular formula of Methyl 4-methylhexanoate?
The molecular formula of Methyl 4-methylhexanoate is C8H16O2.
What is the molecular weight of Methyl 4-methylhexanoate?
The molecular weight of Methyl 4-methylhexanoate is 144.12 g/mol.
Where can I buy Methyl 4-methylhexanoate?
You can request a quote for Methyl 4-methylhexanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-methylhexanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-methylhexanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.