Methyl 4-methylvalerate
TL;DR: Methyl 4-methylvalerate (CAS 2412-80-8) is a chemical compound with molecular formula C7H14O2 and molecular weight 130.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-methylpentanoate
Also Known As: Methyl 4-methylvalerate, METHYL 4-METHYLPENTANOATE, Methyl isocaproate, Methyl isohexanoate, Methyl isobutylacetate
| Molecular Formula | C7H14O2 |
|---|---|
| Molecular Weight | 130.10 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 130.09938 |
| Heavy Atoms | 9 |
| Complexity | 86.0 |
| Boiling Point | 139.00 to 140.00 °C. @ 760.00 mm Hg |
| Density | 0.885-0.892 |
| Solubility | soluble in alcohol, most fixed oils; insoluble in water |
| Refractive Index | 1.402-1.406 |
Chemical Identifiers
| CAS Number | 2412-80-8 |
|---|---|
| SMILES | CC(C)CCC(=O)OC |
| InChIKey | KBCOVKHULBZKNY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 4-methylvalerate (CAS 2412-80-8), with molecular formula C7H14O2 and molecular weight 130.10 g/mol. IUPAC: methyl 4-methylpentanoate.
Chemical Property Profile of Methyl 4-methylvalerate
Property Insights of Methyl 4-methylvalerate
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-methylvalerate. With a topological polar surface area (TPSA) of 26.3 Ų, Methyl 4-methylvalerate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 4-methylvalerate 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-methylvalerate?
The CAS number of Methyl 4-methylvalerate is 2412-80-8.
What is the molecular formula of Methyl 4-methylvalerate?
The molecular formula of Methyl 4-methylvalerate is C7H14O2.
What is the molecular weight of Methyl 4-methylvalerate?
The molecular weight of Methyl 4-methylvalerate is 130.10 g/mol.
Where can I buy Methyl 4-methylvalerate?
You can request a quote for Methyl 4-methylvalerate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-methylvalerate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-methylvalerate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.