Pentyl 3-methylbenzoate
TL;DR: Pentyl 3-methylbenzoate (CAS 7686-74-0) 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.
pentyl 3-methylbenzoate
Also Known As: Pentyl 3-methylbenzoate, m-Toluic acid, pentyl ester, m-Toluic acid,pentyl ester, Pentyl 3-methylbenzoate #, m-Toluylic acid, pentyl ester
| Molecular Formula | C13H18O2 |
|---|---|
| Molecular Weight | 206.13 g/mol |
| LogP | 4.6 |
| 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 | 189.0 |
Chemical Identifiers
| CAS Number | 7686-74-0 |
|---|---|
| SMILES | CCCCCOC(=O)C1=CC=CC(=C1)C |
| InChIKey | KUPGUGAJEZQRKM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Pentyl 3-methylbenzoate (CAS 7686-74-0), with molecular formula C13H18O2 and molecular weight 206.13 g/mol. IUPAC: pentyl 3-methylbenzoate.
Chemical Property Profile of Pentyl 3-methylbenzoate
Property Insights of Pentyl 3-methylbenzoate
The XLogP value of 4.6 indicates that Pentyl 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, Pentyl 3-methylbenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Pentyl 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 Pentyl 3-methylbenzoate?
The CAS number of Pentyl 3-methylbenzoate is 7686-74-0.
What is the molecular formula of Pentyl 3-methylbenzoate?
The molecular formula of Pentyl 3-methylbenzoate is C13H18O2.
What is the molecular weight of Pentyl 3-methylbenzoate?
The molecular weight of Pentyl 3-methylbenzoate is 206.13 g/mol.
Where can I buy Pentyl 3-methylbenzoate?
You can request a quote for Pentyl 3-methylbenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pentyl 3-methylbenzoate?
Yes, KEHONG BIO provides custom synthesis services for Pentyl 3-methylbenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.