Propyl 3-methylbenzoate
TL;DR: Propyl 3-methylbenzoate (CAS 6957-89-7) is a chemical compound with molecular formula C11H14O2 and molecular weight 178.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propyl 3-methylbenzoate
Also Known As: propyl 3-methylbenzoate, methyl 4-oxocyclohexane-1-carboxylate
| Molecular Formula | C11H14O2 |
|---|---|
| Molecular Weight | 178.10 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 178.09938 |
| Heavy Atoms | 13 |
| Complexity | 165.0 |
Chemical Identifiers
| CAS Number | 6957-89-7 |
|---|---|
| SMILES | CCCOC(=O)C1=CC=CC(=C1)C |
| InChIKey | JDUCVMVPIZKWJV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Propyl 3-methylbenzoate (CAS 6957-89-7), with molecular formula C11H14O2 and molecular weight 178.10 g/mol. IUPAC: propyl 3-methylbenzoate.
Chemical Property Profile of Propyl 3-methylbenzoate
Property Insights of Propyl 3-methylbenzoate
The XLogP value of 3.7 indicates that Propyl 3-methylbenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Propyl 3-methylbenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Propyl 3-methylbenzoate 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 Propyl 3-methylbenzoate?
The CAS number of Propyl 3-methylbenzoate is 6957-89-7.
What is the molecular formula of Propyl 3-methylbenzoate?
The molecular formula of Propyl 3-methylbenzoate is C11H14O2.
What is the molecular weight of Propyl 3-methylbenzoate?
The molecular weight of Propyl 3-methylbenzoate is 178.10 g/mol.
Where can I buy Propyl 3-methylbenzoate?
You can request a quote for Propyl 3-methylbenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Propyl 3-methylbenzoate?
Yes, KEHONG BIO provides custom synthesis services for Propyl 3-methylbenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.