Benzyl 4-methylpentanoate
TL;DR: Benzyl 4-methylpentanoate (CAS 77509-00-3) is a chemical compound with molecular formula C13H18O2 and molecular weight 206.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl 4-methylpentanoate
Also Known As: Benzyl 4-methylpentanoate, benzyl isocaproate, Benzyl 4-methylpentanoate #, 4-Methylpentanoic acid benzyl ester, Pentanoic acid, 4-methyl-, phenylmethyl ester
| Molecular Formula | C13H18O2 |
|---|---|
| Molecular Weight | 206.13 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 206.13068 |
| Heavy Atoms | 15 |
| Complexity | 181.0 |
Chemical Identifiers
| CAS Number | 77509-00-3 |
|---|---|
| SMILES | CC(C)CCC(=O)OCC1=CC=CC=C1 |
| InChIKey | KJKCIICZTUCIGK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzyl 4-methylpentanoate (CAS 77509-00-3), with molecular formula C13H18O2 and molecular weight 206.13 g/mol. IUPAC: benzyl 4-methylpentanoate.
Chemical Property Profile of Benzyl 4-methylpentanoate
Property Insights of Benzyl 4-methylpentanoate
The XLogP value of 3.6 indicates that Benzyl 4-methylpentanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Benzyl 4-methylpentanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzyl 4-methylpentanoate 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 Benzyl 4-methylpentanoate?
The CAS number of Benzyl 4-methylpentanoate is 77509-00-3.
What is the molecular formula of Benzyl 4-methylpentanoate?
The molecular formula of Benzyl 4-methylpentanoate is C13H18O2.
What is the molecular weight of Benzyl 4-methylpentanoate?
The molecular weight of Benzyl 4-methylpentanoate is 206.13 g/mol.
Where can I buy Benzyl 4-methylpentanoate?
You can request a quote for Benzyl 4-methylpentanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzyl 4-methylpentanoate?
Yes, KEHONG BIO provides custom synthesis services for Benzyl 4-methylpentanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.